3-[(3,4-difluorophenyl)methyl]-5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1-methylpyrimidine-2,4-dione

C35H31F2N5O3 — CID 58567450

IUPAC3-[(3,4-difluorophenyl)methyl]-5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1-methylpyrimidine-2,4-dione
SMILESCN(C)Cc1ccc(Cc2ncc3cc(C#CCCC(=O)c4cn(C)c(=O)n(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1
InChIInChI=1S/C35H31F2N5O3/c1-40(2)20-25-10-8-24(9-11-25)18-33-38-19-27-16-23(13-15-31(27)39-33)6-4-5-7-32(43)28-22-41(3)35(45)42(34(28)44)21-26-12-14-29(36)30(37)17-26/h8-17,19,22H,5,7,18,20-21H2,1-3H3
InChIKeyOQQOHWPCPFZPQJ-UHFFFAOYSA-N
MW607.66 g/mol
LogP4.48
Rot. Bonds9

About 3-[(3,4-difluorophenyl)methyl]-5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1-methylpyrimidine-2,4-dione

3-[(3,4-difluorophenyl)methyl]-5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1-methylpyrimidine-2,4-dione (PubChem CID 58567450) has the molecular formula C35H31F2N5O3 and a molecular weight of 607.66 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1-methylpyrimidine-2,4-dione
PubChem CID58567450
Molecular FormulaC35H31F2N5O3
Molecular Weight607.66 g/mol
Exact Mass607.24
IUPAC Name3-[(3,4-difluorophenyl)methyl]-5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1-methylpyrimidine-2,4-dione
SMILESCN(C)Cc1ccc(Cc2ncc3cc(C#CCCC(=O)c4cn(C)c(=O)n(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1
InChIInChI=1S/C35H31F2N5O3/c1-40(2)20-25-10-8-24(9-11-25)18-33-38-19-27-16-23(13-15-31(27)39-33)6-4-5-7-32(43)28-22-41(3)35(45)42(34(28)44)21-26-12-14-29(36)30(37)17-26/h8-17,19,22H,5,7,18,20-21H2,1-3H3
InChIKeyOQQOHWPCPFZPQJ-UHFFFAOYSA-N
XLogP4.48
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.66
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(3,4-difluorophenyl)methyl]-5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

3-(2-aminoquinazolin-6-yl)-4-methyl-1-(3-(trifluoromethyl)phenyl)pyridin-2(1H)-one
CID 24812719
3-(2-aminoquinazolin-6-yl)-1-(4-fluoro-3-methylphenyl)-4-methylpyridin-2(1H)-one
CID 24879243
3-(2-aminoquinazolin-6-yl)-4-methyl-1-phenylpyridin-2(1H)-one
CID 24879306
3-(2-aminoquinazolin-6-yl)-4-methyl-1-(4-(trifluoromethyl)phenyl)pyridin-2(1H)-one
CID 24879308
3-(2-aminoquinazolin-6-yl)-1-(3-fluoro-4-methylphenyl)-4-methylpyridin-2(1H)-one
CID 24879311
1-(4-acetylphenyl)-3-(2-aminoquinazolin-6-yl)-4-methylpyridin-2(1H)-one
CID 24879366
N-[[3-(4-aminoquinazolin-6-yl)phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362497
1-[(3,4-difluorophenyl)methyl]-N-[3-[5-methyl-4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
CID 67476164
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
CID 67476229
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
CID 67476230
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
CID 67476257
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
CID 67476287

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1-methylpyrimidine-2,4-dione (CID 58567450) is 3-[(3,4-difluorophenyl)methyl]-5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1-methylpyrimidine-2,4-dione is CN(C)Cc1ccc(Cc2ncc3cc(C#CCCC(=O)c4cn(C)c(=O)n(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1-methylpyrimidine-2,4-dione?
The InChIKey is OQQOHWPCPFZPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F2N5O3/c1-40(2)20-25-10-8-24(9-11-25)18-33-38-19-27-16-23(13-15-31(27)39-33)6-4-5-7-32(43)28-22-41(3)35(45)42(34(28)44)21-26-12-14-29(36)30(37)17-26/h8-17,19,22H,5,7,18,20-21H2,1-3H3.
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1-methylpyrimidine-2,4-dione?
3-[(3,4-difluorophenyl)methyl]-5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 607.66 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 58567450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).