5-chloro-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one

C6H6ClF2N3O — CID 136976579

IUPAC5-chloro-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(F)F)c1Cl
InChIInChI=1S/C6H6ClF2N3O/c7-4-5(10-1-3(8)9)11-2-12-6(4)13/h2-3H,1H2,(H2,10,11,12,13)
InChIKeyXMSDIAMQTBYTTC-UHFFFAOYSA-N
MW209.58 g/mol
LogP1.10
Rot. Bonds3

About 5-chloro-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one

5-chloro-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one (PubChem CID 136976579) has the molecular formula C6H6ClF2N3O and a molecular weight of 209.58 g/mol. Its IUPAC name is 5-chloro-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one
PubChem CID136976579
Molecular FormulaC6H6ClF2N3O
Molecular Weight209.58 g/mol
Exact Mass209.02
IUPAC Name5-chloro-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(F)F)c1Cl
InChIInChI=1S/C6H6ClF2N3O/c7-4-5(10-1-3(8)9)11-2-12-6(4)13/h2-3H,1H2,(H2,10,11,12,13)
InChIKeyXMSDIAMQTBYTTC-UHFFFAOYSA-N
XLogP1.10
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.58
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
CID 136736700
4-[2-bromoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136737820
5-chloro-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737825
4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136737828
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-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842340
4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136955984
4-(2,2-difluoroethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136957011

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one (CID 136976579) is 5-chloro-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC(F)F)c1Cl.
What is the InChIKey of 5-chloro-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one?
The InChIKey is XMSDIAMQTBYTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF2N3O/c7-4-5(10-1-3(8)9)11-2-12-6(4)13/h2-3H,1H2,(H2,10,11,12,13).
What are the key properties of 5-chloro-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one?
5-chloro-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one has a molecular weight of 209.58 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136976579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).