2,4-diamino-6-[[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile

C23H20F2N8O — CID 90237260

IUPAC2,4-diamino-6-[[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile
SMILESCCCN(c1nc(N)nc(N)c1C#N)c1nc2cccc(C)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C23H20F2N8O/c1-3-7-32(20-16(11-26)19(27)30-22(28)31-20)23-29-17-6-4-5-12(2)18(17)21(34)33(23)15-9-13(24)8-14(25)10-15/h4-6,8-10H,3,7H2,1-2H3,(H4,27,28,30,31)
InChIKeyBHJFECPLOKOTTL-UHFFFAOYSA-N
MW462.46 g/mol
LogP3.35
Rot. Bonds5

About 2,4-diamino-6-[[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile (PubChem CID 90237260) has the molecular formula C23H20F2N8O and a molecular weight of 462.46 g/mol. Its IUPAC name is 2,4-diamino-6-[[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile
PubChem CID90237260
Molecular FormulaC23H20F2N8O
Molecular Weight462.46 g/mol
Exact Mass462.17
IUPAC Name2,4-diamino-6-[[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile
SMILESCCCN(c1nc(N)nc(N)c1C#N)c1nc2cccc(C)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C23H20F2N8O/c1-3-7-32(20-16(11-26)19(27)30-22(28)31-20)23-29-17-6-4-5-12(2)18(17)21(34)33(23)15-9-13(24)8-14(25)10-15/h4-6,8-10H,3,7H2,1-2H3,(H4,27,28,30,31)
InChIKeyBHJFECPLOKOTTL-UHFFFAOYSA-N
XLogP3.35
TPSA139.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2,4-diamino-6-[[3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile
CID 90237299
2,4-diamino-6-[[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile
CID 90237148
2,4-diamino-6-[(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-ethylamino]pyrimidine-5-carbonitrile
CID 90236765
2,4-diamino-6-[[5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile
CID 90238786
5-methyl-3-(2-methylphenyl)-2-propylquinazolin-4-one;2,4,6-triaminopyrimidine-5-carbonitrile
CID 142525327
3-ethyl-8-methyl-2-phenylisoquinolin-1-one;2,4,6-triaminopyrimidine-5-carbonitrile
CID 142525336
2,4-diamino-6-[[(S)-[3-(3-cyano-5-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
CID 118677572
2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)propan-2-yl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carboxamide
CID 159033089
2-(1-aminopropyl)-3-(3,5-difluorophenyl)-5-methylquinazolin-4-one
CID 90232497
2,4-diamino-6-[[1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methylbutyl]amino]pyrimidine-5-carbonitrile
CID 90236010
2,4-diamino-6-[1-[3-[3-(difluoromethyl)-5-fluorophenyl]-5-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
CID 90234961
2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
CID 90235408

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile (CID 90237260) is 2,4-diamino-6-[[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile is CCCN(c1nc(N)nc(N)c1C#N)c1nc2cccc(C)c2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 2,4-diamino-6-[[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile?
The InChIKey is BHJFECPLOKOTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N8O/c1-3-7-32(20-16(11-26)19(27)30-22(28)31-20)23-29-17-6-4-5-12(2)18(17)21(34)33(23)15-9-13(24)8-14(25)10-15/h4-6,8-10H,3,7H2,1-2H3,(H4,27,28,30,31).
What are the key properties of 2,4-diamino-6-[[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile has a molecular weight of 462.46 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90237260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).