3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)-N-methyl-1H-indole-2-carboxamide;10-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-2-methyl-3,4-dihydropyrazino[1,2-a]indol-1-one;methane

C58H74N16O7 — CID 157356200

IUPAC3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)-N-methyl-1H-indole-2-carboxamide;10-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-2-methyl-3,4-dihydropyrazino[1,2-a]indol-1-one;methane
SMILESC.C.Cc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2c(C(=O)N(C)CCO)[nH]c3ccccc23)n1.Cc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2c3n(c4ccccc24)CCN(C)C3=O)n1
InChIInChI=1S/C28H34N8O4.C28H32N8O3.2CH4/c1-18-16-23(34(4)13-12-33(2)3)24(36(39)40)17-22(18)32-28-29-11-10-21(31-28)25-19-8-6-7-9-20(19)30-26(25)27(38)35(5)14-15-37;1-18-16-23(33(4)13-12-32(2)3)24(36(38)39)17-21(18)31-28-29-11-10-20(30-28)25-19-8-6-7-9-22(19)35-15-14-34(5)27(37)26(25)35;;/h6-11,16-17,30,37H,12-15H2,1-5H3,(H,29,31,32);6-11,16-17H,12-15H2,1-5H3,(H,29,30,31);2*1H4
InChIKeyBICMPOZWACFMNG-UHFFFAOYSA-N
MW1107.33 g/mol
LogP9.06
Rot. Bonds19

About 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)-N-methyl-1H-indole-2-carboxamide;10-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-2-methyl-3,4-dihydropyrazino[1,2-a]indol-1-one;methane

3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)-N-methyl-1H-indole-2-carboxamide;10-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-2-methyl-3,4-dihydropyrazino[1,2-a]indol-1-one;methane (PubChem CID 157356200) has the molecular formula C58H74N16O7 and a molecular weight of 1107.33 g/mol. Its IUPAC name is 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)-N-methyl-1H-indole-2-carboxamide;10-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-2-methyl-3,4-dihydropyrazino[1,2-a]indol-1-one;methane.

Molecular Properties

Compound Name3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)-N-methyl-1H-indole-2-carboxamide;10-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-2-methyl-3,4-dihydropyrazino[1,2-a]indol-1-one;methane
PubChem CID157356200
Molecular FormulaC58H74N16O7
Molecular Weight1107.33 g/mol
Exact Mass1106.59
IUPAC Name3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)-N-methyl-1H-indole-2-carboxamide;10-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-2-methyl-3,4-dihydropyrazino[1,2-a]indol-1-one;methane
SMILESC.C.Cc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2c(C(=O)N(C)CCO)[nH]c3ccccc23)n1.Cc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2c3n(c4ccccc24)CCN(C)C3=O)n1
InChIInChI=1S/C28H34N8O4.C28H32N8O3.2CH4/c1-18-16-23(34(4)13-12-33(2)3)24(36(39)40)17-22(18)32-28-29-11-10-21(31-28)25-19-8-6-7-9-20(19)30-26(25)27(38)35(5)14-15-37;1-18-16-23(33(4)13-12-32(2)3)24(36(38)39)17-21(18)31-28-29-11-10-20(30-28)25-19-8-6-7-9-22(19)35-15-14-34(5)27(37)26(25)35;;/h6-11,16-17,30,37H,12-15H2,1-5H3,(H,29,31,32);6-11,16-17H,12-15H2,1-5H3,(H,29,30,31);2*1H4
InChIKeyBICMPOZWACFMNG-UHFFFAOYSA-N
XLogP9.06
TPSA256.43 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.33
LogP ≤ 59.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)-N-methyl-1H-indole-2-carboxamide;10-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-2-methyl-3,4-dihydropyrazino[1,2-a]indol-1-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)-N-methyl-1H-indole-2-carboxamide;10-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-2-methyl-3,4-dihydropyrazino[1,2-a]indol-1-one;methane?
The IUPAC name of 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)-N-methyl-1H-indole-2-carboxamide;10-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-2-methyl-3,4-dihydropyrazino[1,2-a]indol-1-one;methane (CID 157356200) is 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)-N-methyl-1H-indole-2-carboxamide;10-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-2-methyl-3,4-dihydropyrazino[1,2-a]indol-1-one;methane.
What is the SMILES notation for 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)-N-methyl-1H-indole-2-carboxamide;10-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-2-methyl-3,4-dihydropyrazino[1,2-a]indol-1-one;methane?
The canonical SMILES for 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)-N-methyl-1H-indole-2-carboxamide;10-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-2-methyl-3,4-dihydropyrazino[1,2-a]indol-1-one;methane is C.C.Cc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2c(C(=O)N(C)CCO)[nH]c3ccccc23)n1.Cc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2c3n(c4ccccc24)CCN(C)C3=O)n1.
What is the InChIKey of 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)-N-methyl-1H-indole-2-carboxamide;10-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-2-methyl-3,4-dihydropyrazino[1,2-a]indol-1-one;methane?
The InChIKey is BICMPOZWACFMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O4.C28H32N8O3.2CH4/c1-18-16-23(34(4)13-12-33(2)3)24(36(39)40)17-22(18)32-28-29-11-10-21(31-28)25-19-8-6-7-9-20(19)30-26(25)27(38)35(5)14-15-37;1-18-16-23(33(4)13-12-32(2)3)24(36(38)39)17-21(18)31-28-29-11-10-20(30-28)25-19-8-6-7-9-22(19)35-15-14-34(5)27(37)26(25)35;;/h6-11,16-17,30,37H,12-15H2,1-5H3,(H,29,31,32);6-11,16-17H,12-15H2,1-5H3,(H,29,30,31);2*1H4.
What are the key properties of 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)-N-methyl-1H-indole-2-carboxamide;10-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-2-methyl-3,4-dihydropyrazino[1,2-a]indol-1-one;methane?
3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)-N-methyl-1H-indole-2-carboxamide;10-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-2-methyl-3,4-dihydropyrazino[1,2-a]indol-1-one;methane has a molecular weight of 1107.33 g/mol, XLogP of 9.06, 19 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)-N-methyl-1H-indole-2-carboxamide;10-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-2-methyl-3,4-dihydropyrazino[1,2-a]indol-1-one;methane is sourced from PubChem (CID 157356200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).