3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol

C28H33ClN8O4 — CID 154633188

IUPAC3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol
SMILESCOc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2[nH]c(CCCO)nc2-c2ccc(Cl)cc2)n1
InChIInChI=1S/C28H33ClN8O4/c1-35(2)13-14-36(3)22-17-24(41-4)21(16-23(22)37(39)40)32-28-30-12-11-20(31-28)27-26(18-7-9-19(29)10-8-18)33-25(34-27)6-5-15-38/h7-12,16-17,38H,5-6,13-15H2,1-4H3,(H,33,34)(H,30,31,32)
InChIKeyUOXCJCLGOWONGP-UHFFFAOYSA-N
MW581.08 g/mol
LogP4.77
Rot. Bonds13

About 3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol

3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol (PubChem CID 154633188) has the molecular formula C28H33ClN8O4 and a molecular weight of 581.08 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol
PubChem CID154633188
Molecular FormulaC28H33ClN8O4
Molecular Weight581.08 g/mol
Exact Mass580.23
IUPAC Name3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol
SMILESCOc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2[nH]c(CCCO)nc2-c2ccc(Cl)cc2)n1
InChIInChI=1S/C28H33ClN8O4/c1-35(2)13-14-36(3)22-17-24(41-4)21(16-23(22)37(39)40)32-28-30-12-11-20(31-28)27-26(18-7-9-19(29)10-8-18)33-25(34-27)6-5-15-38/h7-12,16-17,38H,5-6,13-15H2,1-4H3,(H,33,34)(H,30,31,32)
InChIKeyUOXCJCLGOWONGP-UHFFFAOYSA-N
XLogP4.77
TPSA145.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.08
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol?
The IUPAC name of 3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol (CID 154633188) is 3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol?
The canonical SMILES for 3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2[nH]c(CCCO)nc2-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol?
The InChIKey is UOXCJCLGOWONGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN8O4/c1-35(2)13-14-36(3)22-17-24(41-4)21(16-23(22)37(39)40)32-28-30-12-11-20(31-28)27-26(18-7-9-19(29)10-8-18)33-25(34-27)6-5-15-38/h7-12,16-17,38H,5-6,13-15H2,1-4H3,(H,33,34)(H,30,31,32).
What are the key properties of 3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol?
3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol has a molecular weight of 581.08 g/mol, XLogP of 4.77, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol is sourced from PubChem (CID 154633188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).