6-chloro-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3H-quinazolin-4-one

C13H14ClF2N3O2 — CID 136737808

IUPAC6-chloro-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN(CCO)CC(F)F)nc2ccc(Cl)cc12
InChIInChI=1S/C13H14ClF2N3O2/c14-8-1-2-10-9(5-8)13(21)18-12(17-10)7-19(3-4-20)6-11(15)16/h1-2,5,11,20H,3-4,6-7H2,(H,17,18,21)
InChIKeyYKZQDPXXCQHJPO-UHFFFAOYSA-N
MW317.72 g/mol
LogP1.64
Rot. Bonds6

About 6-chloro-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3H-quinazolin-4-one

6-chloro-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3H-quinazolin-4-one (PubChem CID 136737808) has the molecular formula C13H14ClF2N3O2 and a molecular weight of 317.72 g/mol. Its IUPAC name is 6-chloro-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3H-quinazolin-4-one
PubChem CID136737808
Molecular FormulaC13H14ClF2N3O2
Molecular Weight317.72 g/mol
Exact Mass317.07
IUPAC Name6-chloro-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN(CCO)CC(F)F)nc2ccc(Cl)cc12
InChIInChI=1S/C13H14ClF2N3O2/c14-8-1-2-10-9(5-8)13(21)18-12(17-10)7-19(3-4-20)6-11(15)16/h1-2,5,11,20H,3-4,6-7H2,(H,17,18,21)
InChIKeyYKZQDPXXCQHJPO-UHFFFAOYSA-N
XLogP1.64
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.72
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-2-[[methyl(3-methylbutyl)amino]methyl]-3H-quinazolin-4-one
CID 136674412
6-chloro-2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135570353
6-chloro-2-[[cyclohexyl(methyl)amino]methyl]-3H-quinazolin-4-one
CID 156870467
6-chloro-2-[(2,5-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135713984
6-chloro-2-[(N,3-dimethylanilino)methyl]-3H-quinazolin-4-one
CID 156870496
2-[[[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]-propylamino]methyl]-7-chloro-3H-quinazolin-4-one
CID 135879073
2,6-dichloro-3H-quinazolin-4-one
CID 135742281
6-chloro-2-[[furan-2-ylmethyl(methyl)amino]methyl]-3H-quinazolin-4-one
CID 135925758
6-chloro-2-[(2-methoxy-N-methylanilino)methyl]-3H-quinazolin-4-one
CID 156870507
2-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-3H-quinazolin-4-one
CID 136921650
6-chloro-2-[4-(2-hydroxyethoxy)phenyl]-3H-quinazolin-4-one
CID 136703861
2-[(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl-methylamino]-N-(2-chlorophenyl)acetamide
CID 135950012

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3H-quinazolin-4-one (CID 136737808) is 6-chloro-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3H-quinazolin-4-one is O=c1[nH]c(CN(CCO)CC(F)F)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3H-quinazolin-4-one?
The InChIKey is YKZQDPXXCQHJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N3O2/c14-8-1-2-10-9(5-8)13(21)18-12(17-10)7-19(3-4-20)6-11(15)16/h1-2,5,11,20H,3-4,6-7H2,(H,17,18,21).
What are the key properties of 6-chloro-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3H-quinazolin-4-one?
6-chloro-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3H-quinazolin-4-one has a molecular weight of 317.72 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136737808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).