N-[1-[(4-chlorophenyl)methyl]-2-(3-methyl-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]oxane-4-carboxamide

C27H31ClN4O4 — CID 118579699

IUPACN-[1-[(4-chlorophenyl)methyl]-2-(3-methyl-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]oxane-4-carboxamide
SMILESCc1cc(Nc2ncc(NC(=O)C3CCOCC3)c(=O)n2Cc2ccc(Cl)cc2)ccc1OC(C)C
InChIInChI=1S/C27H31ClN4O4/c1-17(2)36-24-9-8-22(14-18(24)3)30-27-29-15-23(31-25(33)20-10-12-35-13-11-20)26(34)32(27)16-19-4-6-21(28)7-5-19/h4-9,14-15,17,20H,10-13,16H2,1-3H3,(H,29,30)(H,31,33)
InChIKeyKOAKCQPGWKMGTB-UHFFFAOYSA-N
MW511.02 g/mol
LogP5.15
Rot. Bonds8

About N-[1-[(4-chlorophenyl)methyl]-2-(3-methyl-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]oxane-4-carboxamide

N-[1-[(4-chlorophenyl)methyl]-2-(3-methyl-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]oxane-4-carboxamide (PubChem CID 118579699) has the molecular formula C27H31ClN4O4 and a molecular weight of 511.02 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-2-(3-methyl-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-2-(3-methyl-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]oxane-4-carboxamide
PubChem CID118579699
Molecular FormulaC27H31ClN4O4
Molecular Weight511.02 g/mol
Exact Mass510.20
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-2-(3-methyl-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]oxane-4-carboxamide
SMILESCc1cc(Nc2ncc(NC(=O)C3CCOCC3)c(=O)n2Cc2ccc(Cl)cc2)ccc1OC(C)C
InChIInChI=1S/C27H31ClN4O4/c1-17(2)36-24-9-8-22(14-18(24)3)30-27-29-15-23(31-25(33)20-10-12-35-13-11-20)26(34)32(27)16-19-4-6-21(28)7-5-19/h4-9,14-15,17,20H,10-13,16H2,1-3H3,(H,29,30)(H,31,33)
InChIKeyKOAKCQPGWKMGTB-UHFFFAOYSA-N
XLogP5.15
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.02
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-2-(3-methyl-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]oxane-4-carboxamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-2-(3-methyl-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]oxane-4-carboxamide (CID 118579699) is N-[1-[(4-chlorophenyl)methyl]-2-(3-methyl-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-2-(3-methyl-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]oxane-4-carboxamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-2-(3-methyl-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]oxane-4-carboxamide is Cc1cc(Nc2ncc(NC(=O)C3CCOCC3)c(=O)n2Cc2ccc(Cl)cc2)ccc1OC(C)C.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-2-(3-methyl-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]oxane-4-carboxamide?
The InChIKey is KOAKCQPGWKMGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O4/c1-17(2)36-24-9-8-22(14-18(24)3)30-27-29-15-23(31-25(33)20-10-12-35-13-11-20)26(34)32(27)16-19-4-6-21(28)7-5-19/h4-9,14-15,17,20H,10-13,16H2,1-3H3,(H,29,30)(H,31,33).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-2-(3-methyl-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]oxane-4-carboxamide?
N-[1-[(4-chlorophenyl)methyl]-2-(3-methyl-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]oxane-4-carboxamide has a molecular weight of 511.02 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-2-(3-methyl-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]oxane-4-carboxamide is sourced from PubChem (CID 118579699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).