2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[5-methoxycarbonyl-6-(methylamino)-2-propan-2-yl-3-pyridinyl]pyrimidine-5-carboxylic acid

C28H36N8O7 — CID 175779617

IUPAC2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[5-methoxycarbonyl-6-(methylamino)-2-propan-2-yl-3-pyridinyl]pyrimidine-5-carboxylic acid
SMILESCNc1nc(C(C)C)c(-c2nc(Nc3cc([N+](=O)[O-])c(N(C)CCN(C)C)cc3OC)ncc2C(=O)O)cc1C(=O)OC
InChIInChI=1S/C28H36N8O7/c1-15(2)23-16(11-17(27(39)43-8)25(29-3)32-23)24-18(26(37)38)14-30-28(33-24)31-19-12-21(36(40)41)20(13-22(19)42-7)35(6)10-9-34(4)5/h11-15H,9-10H2,1-8H3,(H,29,32)(H,37,38)(H,30,31,33)
InChIKeyUUQNJXCBIBAQTB-UHFFFAOYSA-N
MW596.65 g/mol
LogP3.85
Rot. Bonds13

About 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[5-methoxycarbonyl-6-(methylamino)-2-propan-2-yl-3-pyridinyl]pyrimidine-5-carboxylic acid

2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[5-methoxycarbonyl-6-(methylamino)-2-propan-2-yl-3-pyridinyl]pyrimidine-5-carboxylic acid (PubChem CID 175779617) has the molecular formula C28H36N8O7 and a molecular weight of 596.65 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[5-methoxycarbonyl-6-(methylamino)-2-propan-2-yl-3-pyridinyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[5-methoxycarbonyl-6-(methylamino)-2-propan-2-yl-3-pyridinyl]pyrimidine-5-carboxylic acid
PubChem CID175779617
Molecular FormulaC28H36N8O7
Molecular Weight596.65 g/mol
Exact Mass596.27
IUPAC Name2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[5-methoxycarbonyl-6-(methylamino)-2-propan-2-yl-3-pyridinyl]pyrimidine-5-carboxylic acid
SMILESCNc1nc(C(C)C)c(-c2nc(Nc3cc([N+](=O)[O-])c(N(C)CCN(C)C)cc3OC)ncc2C(=O)O)cc1C(=O)OC
InChIInChI=1S/C28H36N8O7/c1-15(2)23-16(11-17(27(39)43-8)25(29-3)32-23)24-18(26(37)38)14-30-28(33-24)31-19-12-21(36(40)41)20(13-22(19)42-7)35(6)10-9-34(4)5/h11-15H,9-10H2,1-8H3,(H,29,32)(H,37,38)(H,30,31,33)
InChIKeyUUQNJXCBIBAQTB-UHFFFAOYSA-N
XLogP3.85
TPSA185.18 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[5-methoxycarbonyl-6-(methylamino)-2-propan-2-yl-3-pyridinyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[5-methoxycarbonyl-6-(methylamino)-2-propan-2-yl-3-pyridinyl]pyrimidine-5-carboxylic acid (CID 175779617) is 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[5-methoxycarbonyl-6-(methylamino)-2-propan-2-yl-3-pyridinyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[5-methoxycarbonyl-6-(methylamino)-2-propan-2-yl-3-pyridinyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[5-methoxycarbonyl-6-(methylamino)-2-propan-2-yl-3-pyridinyl]pyrimidine-5-carboxylic acid is CNc1nc(C(C)C)c(-c2nc(Nc3cc([N+](=O)[O-])c(N(C)CCN(C)C)cc3OC)ncc2C(=O)O)cc1C(=O)OC.
What is the InChIKey of 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[5-methoxycarbonyl-6-(methylamino)-2-propan-2-yl-3-pyridinyl]pyrimidine-5-carboxylic acid?
The InChIKey is UUQNJXCBIBAQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O7/c1-15(2)23-16(11-17(27(39)43-8)25(29-3)32-23)24-18(26(37)38)14-30-28(33-24)31-19-12-21(36(40)41)20(13-22(19)42-7)35(6)10-9-34(4)5/h11-15H,9-10H2,1-8H3,(H,29,32)(H,37,38)(H,30,31,33).
What are the key properties of 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[5-methoxycarbonyl-6-(methylamino)-2-propan-2-yl-3-pyridinyl]pyrimidine-5-carboxylic acid?
2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[5-methoxycarbonyl-6-(methylamino)-2-propan-2-yl-3-pyridinyl]pyrimidine-5-carboxylic acid has a molecular weight of 596.65 g/mol, XLogP of 3.85, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[5-methoxycarbonyl-6-(methylamino)-2-propan-2-yl-3-pyridinyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 175779617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).