5-amino-6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one

C6H6ClF2N3O — CID 114582648

IUPAC5-amino-6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one
SMILESNc1c(Cl)ncn(CC(F)F)c1=O
InChIInChI=1S/C6H6ClF2N3O/c7-5-4(10)6(13)12(2-11-5)1-3(8)9/h2-3H,1,10H2
InChIKeyIIUQWNNZTWBFGH-UHFFFAOYSA-N
MW209.58 g/mol
LogP0.74
Rot. Bonds2

About 5-amino-6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one

5-amino-6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one (PubChem CID 114582648) has the molecular formula C6H6ClF2N3O and a molecular weight of 209.58 g/mol. Its IUPAC name is 5-amino-6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one
PubChem CID114582648
Molecular FormulaC6H6ClF2N3O
Molecular Weight209.58 g/mol
Exact Mass209.02
IUPAC Name5-amino-6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one
SMILESNc1c(Cl)ncn(CC(F)F)c1=O
InChIInChI=1S/C6H6ClF2N3O/c7-5-4(10)6(13)12(2-11-5)1-3(8)9/h2-3H,1,10H2
InChIKeyIIUQWNNZTWBFGH-UHFFFAOYSA-N
XLogP0.74
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.58
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Amino-6-chloro-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705728
5-Amino-6-chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114582482
5-Amino-6-chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114582494
5-Amino-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114582508
5-Amino-6-chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114582585
5-Amino-6-chloro-3-(difluoromethyl)pyrimidin-4-one
CID 114582624
5-Amino-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114582676
5-Amino-6-chloro-3-(2-fluoroethyl)pyrimidin-4-one
CID 114582744
2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 114582754
5-Amino-6-chloro-3-(3-fluoropropyl)pyrimidin-4-one
CID 114582822
5-Amino-6-chloro-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 114582866
2-(5-Amino-4-chloro-6-oxopyrimidin-1-yl)acetonitrile
CID 114582468

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one (CID 114582648) is 5-amino-6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one is Nc1c(Cl)ncn(CC(F)F)c1=O.
What is the InChIKey of 5-amino-6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one?
The InChIKey is IIUQWNNZTWBFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF2N3O/c7-5-4(10)6(13)12(2-11-5)1-3(8)9/h2-3H,1,10H2.
What are the key properties of 5-amino-6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one?
5-amino-6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one has a molecular weight of 209.58 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 114582648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).