N-[(1S)-1-(3-chlorophenyl)-2,2-dihydroxyethyl]-1-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]imidazole-4-carboxamide

C29H25ClN6O4 — CID 155069873

IUPACN-[(1S)-1-(3-chlorophenyl)-2,2-dihydroxyethyl]-1-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]imidazole-4-carboxamide
SMILESCc1cnc(Nc2ccc(Oc3ccccc3)cc2)nc1-n1cnc(C(=O)N[C@@H](c2cccc(Cl)c2)C(O)O)c1
InChIInChI=1S/C29H25ClN6O4/c1-18-15-31-29(33-21-10-12-23(13-11-21)40-22-8-3-2-4-9-22)35-26(18)36-16-24(32-17-36)27(37)34-25(28(38)39)19-6-5-7-20(30)14-19/h2-17,25,28,38-39H,1H3,(H,34,37)(H,31,33,35)/t25-/m0/s1
InChIKeyISLZSAIZYPNHCO-VWLOTQADSA-N
MW557.01 g/mol
LogP4.94
Rot. Bonds9

About N-[(1S)-1-(3-chlorophenyl)-2,2-dihydroxyethyl]-1-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]imidazole-4-carboxamide

N-[(1S)-1-(3-chlorophenyl)-2,2-dihydroxyethyl]-1-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]imidazole-4-carboxamide (PubChem CID 155069873) has the molecular formula C29H25ClN6O4 and a molecular weight of 557.01 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)-2,2-dihydroxyethyl]-1-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)-2,2-dihydroxyethyl]-1-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]imidazole-4-carboxamide
PubChem CID155069873
Molecular FormulaC29H25ClN6O4
Molecular Weight557.01 g/mol
Exact Mass556.16
IUPAC NameN-[(1S)-1-(3-chlorophenyl)-2,2-dihydroxyethyl]-1-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]imidazole-4-carboxamide
SMILESCc1cnc(Nc2ccc(Oc3ccccc3)cc2)nc1-n1cnc(C(=O)N[C@@H](c2cccc(Cl)c2)C(O)O)c1
InChIInChI=1S/C29H25ClN6O4/c1-18-15-31-29(33-21-10-12-23(13-11-21)40-22-8-3-2-4-9-22)35-26(18)36-16-24(32-17-36)27(37)34-25(28(38)39)19-6-5-7-20(30)14-19/h2-17,25,28,38-39H,1H3,(H,34,37)(H,31,33,35)/t25-/m0/s1
InChIKeyISLZSAIZYPNHCO-VWLOTQADSA-N
XLogP4.94
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.01
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2,2-dihydroxyethyl]-1-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]imidazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2,2-dihydroxyethyl]-1-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]imidazole-4-carboxamide (CID 155069873) is N-[(1S)-1-(3-chlorophenyl)-2,2-dihydroxyethyl]-1-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]imidazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)-2,2-dihydroxyethyl]-1-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]imidazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)-2,2-dihydroxyethyl]-1-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]imidazole-4-carboxamide is Cc1cnc(Nc2ccc(Oc3ccccc3)cc2)nc1-n1cnc(C(=O)N[C@@H](c2cccc(Cl)c2)C(O)O)c1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)-2,2-dihydroxyethyl]-1-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]imidazole-4-carboxamide?
The InChIKey is ISLZSAIZYPNHCO-VWLOTQADSA-N. The full InChI is InChI=1S/C29H25ClN6O4/c1-18-15-31-29(33-21-10-12-23(13-11-21)40-22-8-3-2-4-9-22)35-26(18)36-16-24(32-17-36)27(37)34-25(28(38)39)19-6-5-7-20(30)14-19/h2-17,25,28,38-39H,1H3,(H,34,37)(H,31,33,35)/t25-/m0/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)-2,2-dihydroxyethyl]-1-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]imidazole-4-carboxamide?
N-[(1S)-1-(3-chlorophenyl)-2,2-dihydroxyethyl]-1-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]imidazole-4-carboxamide has a molecular weight of 557.01 g/mol, XLogP of 4.94, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)-2,2-dihydroxyethyl]-1-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]imidazole-4-carboxamide is sourced from PubChem (CID 155069873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).