4-[(3-amino-2,2-difluoropropyl)amino]-5-chloro-1H-pyrimidin-6-one

C7H9ClF2N4O — CID 136979149

IUPAC4-[(3-amino-2,2-difluoropropyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESNCC(F)(F)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C7H9ClF2N4O/c8-4-5(13-3-14-6(4)15)12-2-7(9,10)1-11/h3H,1-2,11H2,(H2,12,13,14,15)
InChIKeyHKMWWBRNQVORPC-UHFFFAOYSA-N
MW238.62 g/mol
LogP0.43
Rot. Bonds4

About 4-[(3-amino-2,2-difluoropropyl)amino]-5-chloro-1H-pyrimidin-6-one

4-[(3-amino-2,2-difluoropropyl)amino]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136979149) has the molecular formula C7H9ClF2N4O and a molecular weight of 238.62 g/mol. Its IUPAC name is 4-[(3-amino-2,2-difluoropropyl)amino]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-amino-2,2-difluoropropyl)amino]-5-chloro-1H-pyrimidin-6-one
PubChem CID136979149
Molecular FormulaC7H9ClF2N4O
Molecular Weight238.62 g/mol
Exact Mass238.04
IUPAC Name4-[(3-amino-2,2-difluoropropyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESNCC(F)(F)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C7H9ClF2N4O/c8-4-5(13-3-14-6(4)15)12-2-7(9,10)1-11/h3H,1-2,11H2,(H2,12,13,14,15)
InChIKeyHKMWWBRNQVORPC-UHFFFAOYSA-N
XLogP0.43
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.62
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136728226
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136728233
5-chloro-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737825
5-chloro-4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737831
5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786686
5-chloro-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819411
5-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971131
5-chloro-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971134
5-chloro-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971137
5-chloro-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136973714
5-chloro-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136975605
5-chloro-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one
CID 136976579

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2,2-difluoropropyl)amino]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-amino-2,2-difluoropropyl)amino]-5-chloro-1H-pyrimidin-6-one (CID 136979149) is 4-[(3-amino-2,2-difluoropropyl)amino]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-amino-2,2-difluoropropyl)amino]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-amino-2,2-difluoropropyl)amino]-5-chloro-1H-pyrimidin-6-one is NCC(F)(F)CNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-[(3-amino-2,2-difluoropropyl)amino]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is HKMWWBRNQVORPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF2N4O/c8-4-5(13-3-14-6(4)15)12-2-7(9,10)1-11/h3H,1-2,11H2,(H2,12,13,14,15).
What are the key properties of 4-[(3-amino-2,2-difluoropropyl)amino]-5-chloro-1H-pyrimidin-6-one?
4-[(3-amino-2,2-difluoropropyl)amino]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 238.62 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2,2-difluoropropyl)amino]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136979149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).