N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide;methane

C31H42N8O3 — CID 157246123

IUPACN-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide;methane
SMILESC.Cc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(NC(=O)C(C)(C)C)c(-c2cn(C)c3ccccc23)n1
InChIInChI=1S/C30H38N8O3.CH4/c1-19-15-25(36(7)14-13-35(5)6)26(38(40)41)16-22(19)33-29-31-17-23(32-28(39)30(2,3)4)27(34-29)21-18-37(8)24-12-10-9-11-20(21)24;/h9-12,15-18H,13-14H2,1-8H3,(H,32,39)(H,31,33,34);1H4
InChIKeyAVUCVCFYRJLRTQ-UHFFFAOYSA-N
MW574.73 g/mol
LogP6.21
Rot. Bonds9

About N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide;methane

N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide;methane (PubChem CID 157246123) has the molecular formula C31H42N8O3 and a molecular weight of 574.73 g/mol. Its IUPAC name is N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide;methane.

Molecular Properties

Compound NameN-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide;methane
PubChem CID157246123
Molecular FormulaC31H42N8O3
Molecular Weight574.73 g/mol
Exact Mass574.34
IUPAC NameN-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide;methane
SMILESC.Cc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(NC(=O)C(C)(C)C)c(-c2cn(C)c3ccccc23)n1
InChIInChI=1S/C30H38N8O3.CH4/c1-19-15-25(36(7)14-13-35(5)6)26(38(40)41)16-22(19)33-29-31-17-23(32-28(39)30(2,3)4)27(34-29)21-18-37(8)24-12-10-9-11-20(21)24;/h9-12,15-18H,13-14H2,1-8H3,(H,32,39)(H,31,33,34);1H4
InChIKeyAVUCVCFYRJLRTQ-UHFFFAOYSA-N
XLogP6.21
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

N-[2-(2,4-dimethoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide
CID 118618533
propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1,6-dimethylindol-3-yl)pyrimidine-5-carboxylate
CID 159320046
N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide;methane
CID 162027426
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 168741090
2-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]indol-1-yl]acetamide;methane
CID 159212255
2-chloro-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 165389273
carbon dioxide;4-N-[2-(dimethylamino)ethyl]-1-N-[4-(1,4-dimethylindol-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;methane
CID 159197927
2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 121280247
1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine
CID 129222142
[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-2-yl]methanol
CID 130208377
1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-pyrrolidin-1-ylpyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine
CID 129222241
N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide
CID 118618350

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide;methane?
The IUPAC name of N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide;methane (CID 157246123) is N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide;methane.
What is the SMILES notation for N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide;methane?
The canonical SMILES for N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide;methane is C.Cc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(NC(=O)C(C)(C)C)c(-c2cn(C)c3ccccc23)n1.
What is the InChIKey of N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide;methane?
The InChIKey is AVUCVCFYRJLRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O3.CH4/c1-19-15-25(36(7)14-13-35(5)6)26(38(40)41)16-22(19)33-29-31-17-23(32-28(39)30(2,3)4)27(34-29)21-18-37(8)24-12-10-9-11-20(21)24;/h9-12,15-18H,13-14H2,1-8H3,(H,32,39)(H,31,33,34);1H4.
What are the key properties of N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide;methane?
N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide;methane has a molecular weight of 574.73 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide;methane is sourced from PubChem (CID 157246123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).