6-(4-chlorobenzoyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-prop-2-ynyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C25H22Cl2N4O2 — CID 57378580

IUPAC6-(4-chlorobenzoyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-prop-2-ynyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESC#CCn1c(N[C@@H](C)c2ccc(Cl)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C25H22Cl2N4O2/c1-3-13-31-24(33)21-15-30(23(32)18-6-10-20(27)11-7-18)14-12-22(21)29-25(31)28-16(2)17-4-8-19(26)9-5-17/h1,4-11,16H,12-15H2,2H3,(H,28,29)/t16-/m0/s1
InChIKeyGPVXFECHTYRHPG-INIZCTEOSA-N
MW481.38 g/mol
LogP4.55
Rot. Bonds5

About 6-(4-chlorobenzoyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-prop-2-ynyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

6-(4-chlorobenzoyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-prop-2-ynyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 57378580) has the molecular formula C25H22Cl2N4O2 and a molecular weight of 481.38 g/mol. Its IUPAC name is 6-(4-chlorobenzoyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-prop-2-ynyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorobenzoyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-prop-2-ynyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID57378580
Molecular FormulaC25H22Cl2N4O2
Molecular Weight481.38 g/mol
Exact Mass480.11
IUPAC Name6-(4-chlorobenzoyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-prop-2-ynyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESC#CCn1c(N[C@@H](C)c2ccc(Cl)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C25H22Cl2N4O2/c1-3-13-31-24(33)21-15-30(23(32)18-6-10-20(27)11-7-18)14-12-22(21)29-25(31)28-16(2)17-4-8-19(26)9-5-17/h1,4-11,16H,12-15H2,2H3,(H,28,29)/t16-/m0/s1
InChIKeyGPVXFECHTYRHPG-INIZCTEOSA-N
XLogP4.55
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobenzoyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-prop-2-ynyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorobenzoyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-prop-2-ynyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 57378580) is 6-(4-chlorobenzoyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-prop-2-ynyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorobenzoyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-prop-2-ynyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorobenzoyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-prop-2-ynyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is C#CCn1c(N[C@@H](C)c2ccc(Cl)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2.
What is the InChIKey of 6-(4-chlorobenzoyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-prop-2-ynyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is GPVXFECHTYRHPG-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22Cl2N4O2/c1-3-13-31-24(33)21-15-30(23(32)18-6-10-20(27)11-7-18)14-12-22(21)29-25(31)28-16(2)17-4-8-19(26)9-5-17/h1,4-11,16H,12-15H2,2H3,(H,28,29)/t16-/m0/s1.
What are the key properties of 6-(4-chlorobenzoyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-prop-2-ynyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
6-(4-chlorobenzoyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-prop-2-ynyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 481.38 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobenzoyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-prop-2-ynyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 57378580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).