1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(phenacylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide

C31H22F2N6O3 — CID 67476305

About 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(phenacylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide

1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(phenacylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide (PubChem CID 67476305) has the molecular formula C31H22F2N6O3 and a molecular weight of 564.55 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(phenacylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(phenacylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide
• PubChem CID: 67476305
• Molecular Formula: C31H22F2N6O3
• Molecular Weight: 564.55 g/mol
• Exact Mass: 564.17
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(phenacylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide
• SMILES: O=C(CNc1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12)c1ccccc1
• InChI: InChI=1S/C31H22F2N6O3/c32-25-10-8-21(14-26(25)33)17-39-19-34-15-24(31(39)42)30(41)35-12-4-5-20-9-11-27-23(13-20)29(38-18-37-27)36-16-28(40)22-6-2-1-3-7-22/h1-3,6-11,13-15,18-19H,12,16-17H2,(H,35,41)(H,36,37,38)
• InChIKey: QZFDAGYQNSGZOO-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 118.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.55
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(phenacylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(phenacylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide (CID 67476305) is 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(phenacylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide.

What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(phenacylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(phenacylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide is O=C(CNc1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12)c1ccccc1.

What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(phenacylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide?

The InChIKey is QZFDAGYQNSGZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N6O3/c32-25-10-8-21(14-26(25)33)17-39-19-34-15-24(31(39)42)30(41)35-12-4-5-20-9-11-27-23(13-20)29(38-18-37-27)36-16-28(40)22-6-2-1-3-7-22/h1-3,6-11,13-15,18-19H,12,16-17H2,(H,35,41)(H,36,37,38).

What are the key properties of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(phenacylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide?

1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(phenacylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide has a molecular weight of 564.55 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(phenacylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 67476305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).