3-(2,2-difluoroethyl)-7-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]quinazolin-4-one

C20H23F2N7O — CID 126898039

IUPAC3-(2,2-difluoroethyl)-7-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]quinazolin-4-one
SMILESCN(C)c1cc(N2CCN(c3ccc4c(=O)n(CC(F)F)cnc4c3)CC2)ncn1
InChIInChI=1S/C20H23F2N7O/c1-26(2)18-10-19(24-12-23-18)28-7-5-27(6-8-28)14-3-4-15-16(9-14)25-13-29(20(15)30)11-17(21)22/h3-4,9-10,12-13,17H,5-8,11H2,1-2H3
InChIKeyAKYINALMXSIWMO-UHFFFAOYSA-N
MW415.45 g/mol
LogP1.84
Rot. Bonds5

About 3-(2,2-difluoroethyl)-7-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]quinazolin-4-one

3-(2,2-difluoroethyl)-7-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]quinazolin-4-one (PubChem CID 126898039) has the molecular formula C20H23F2N7O and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-7-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-7-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]quinazolin-4-one
PubChem CID126898039
Molecular FormulaC20H23F2N7O
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC Name3-(2,2-difluoroethyl)-7-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]quinazolin-4-one
SMILESCN(C)c1cc(N2CCN(c3ccc4c(=O)n(CC(F)F)cnc4c3)CC2)ncn1
InChIInChI=1S/C20H23F2N7O/c1-26(2)18-10-19(24-12-23-18)28-7-5-27(6-8-28)14-3-4-15-16(9-14)25-13-29(20(15)30)11-17(21)22/h3-4,9-10,12-13,17H,5-8,11H2,1-2H3
InChIKeyAKYINALMXSIWMO-UHFFFAOYSA-N
XLogP1.84
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
CID 126897381
3-(2,2-difluoroethyl)-7-[4-(4-methyl-3-oxopyrazin-2-yl)piperazin-1-yl]quinazolin-4-one
CID 126898025
7-[4-(2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126898220
3-(2,2-difluoroethyl)-7-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]quinazolin-4-one
CID 126898034
3-(2-methoxyethyl)-7-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one
CID 126899083
3-(2,2-difluoroethyl)-7-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-one
CID 126898251
3-(2,2-difluoroethyl)-7-[4-[(3-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898086
3-(2,2-difluoroethyl)-7-(4-morpholin-4-ylsulfonylpiperazin-1-yl)quinazolin-4-one
CID 126897980
7-[4-(3-cyclopropylpyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126898211
3-[4-[3-(2,2-difluoroethyl)-4-oxoquinazolin-7-yl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 126897983
3-(2,2-difluoroethyl)-7-[4-[(5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898018
3-(2,2-difluoroethyl)-7-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]quinazolin-4-one
CID 126897925

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-7-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]quinazolin-4-one?
The IUPAC name of 3-(2,2-difluoroethyl)-7-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]quinazolin-4-one (CID 126898039) is 3-(2,2-difluoroethyl)-7-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]quinazolin-4-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-7-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]quinazolin-4-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-7-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]quinazolin-4-one is CN(C)c1cc(N2CCN(c3ccc4c(=O)n(CC(F)F)cnc4c3)CC2)ncn1.
What is the InChIKey of 3-(2,2-difluoroethyl)-7-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]quinazolin-4-one?
The InChIKey is AKYINALMXSIWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N7O/c1-26(2)18-10-19(24-12-23-18)28-7-5-27(6-8-28)14-3-4-15-16(9-14)25-13-29(20(15)30)11-17(21)22/h3-4,9-10,12-13,17H,5-8,11H2,1-2H3.
What are the key properties of 3-(2,2-difluoroethyl)-7-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]quinazolin-4-one?
3-(2,2-difluoroethyl)-7-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]quinazolin-4-one has a molecular weight of 415.45 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-7-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]quinazolin-4-one is sourced from PubChem (CID 126898039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).