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

C24H18F2N6O2 — CID 67476287

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCNc1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIInChI=1S/C24H18F2N6O2/c1-27-22-17-9-15(5-7-21(17)30-13-31-22)3-2-8-29-23(33)18-11-28-14-32(24(18)34)12-16-4-6-19(25)20(26)10-16/h4-7,9-11,13-14H,8,12H2,1H3,(H,29,33)(H,27,30,31)
InChIKeyYXMJKGVPOKCUAP-UHFFFAOYSA-N
MW460.44 g/mol
LogP2.34
Rot. Bonds5

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

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67476287) has the molecular formula C24H18F2N6O2 and a molecular weight of 460.44 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
PubChem CID67476287
Molecular FormulaC24H18F2N6O2
Molecular Weight460.44 g/mol
Exact Mass460.15
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCNc1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIInChI=1S/C24H18F2N6O2/c1-27-22-17-9-15(5-7-21(17)30-13-31-22)3-2-8-29-23(33)18-11-28-14-32(24(18)34)12-16-4-6-19(25)20(26)10-16/h4-7,9-11,13-14H,8,12H2,1H3,(H,29,33)(H,27,30,31)
InChIKeyYXMJKGVPOKCUAP-UHFFFAOYSA-N
XLogP2.34
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (CID 67476287) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is CNc1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is YXMJKGVPOKCUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N6O2/c1-27-22-17-9-15(5-7-21(17)30-13-31-22)3-2-8-29-23(33)18-11-28-14-32(24(18)34)12-16-4-6-19(25)20(26)10-16/h4-7,9-11,13-14H,8,12H2,1H3,(H,29,33)(H,27,30,31).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 460.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67476287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).