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

C25H20F2N6O2 — CID 67476293

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCN(C)c1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIInChI=1S/C25H20F2N6O2/c1-32(2)23-18-10-16(6-8-22(18)30-14-31-23)4-3-9-29-24(34)19-12-28-15-33(25(19)35)13-17-5-7-20(26)21(27)11-17/h5-8,10-12,14-15H,9,13H2,1-2H3,(H,29,34)
InChIKeySMNSRPNILSWALQ-UHFFFAOYSA-N
MW474.47 g/mol
LogP2.36
Rot. Bonds5

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

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67476293) has the molecular formula C25H20F2N6O2 and a molecular weight of 474.47 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
PubChem CID67476293
Molecular FormulaC25H20F2N6O2
Molecular Weight474.47 g/mol
Exact Mass474.16
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCN(C)c1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIInChI=1S/C25H20F2N6O2/c1-32(2)23-18-10-16(6-8-22(18)30-14-31-23)4-3-9-29-24(34)19-12-28-15-33(25(19)35)13-17-5-7-20(26)21(27)11-17/h5-8,10-12,14-15H,9,13H2,1-2H3,(H,29,34)
InChIKeySMNSRPNILSWALQ-UHFFFAOYSA-N
XLogP2.36
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
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-(dimethylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (CID 67476293) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is CN(C)c1ncnc2ccc(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-(dimethylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is SMNSRPNILSWALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O2/c1-32(2)23-18-10-16(6-8-22(18)30-14-31-23)4-3-9-29-24(34)19-12-28-15-33(25(19)35)13-17-5-7-20(26)21(27)11-17/h5-8,10-12,14-15H,9,13H2,1-2H3,(H,29,34).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 474.47 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 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-(dimethylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67476293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).