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

C7H8ClF2N3O — CID 137259116

IUPAC5-chloro-4-(1,1-difluoropropan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(Nc1nc[nH]c(=O)c1Cl)C(F)F
InChIInChI=1S/C7H8ClF2N3O/c1-3(5(9)10)13-6-4(8)7(14)12-2-11-6/h2-3,5H,1H3,(H2,11,12,13,14)
InChIKeySGCDEFNMUKEOMN-UHFFFAOYSA-N
MW223.61 g/mol
LogP1.49
Rot. Bonds3

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

5-chloro-4-(1,1-difluoropropan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 137259116) has the molecular formula C7H8ClF2N3O and a molecular weight of 223.61 g/mol. Its IUPAC name is 5-chloro-4-(1,1-difluoropropan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(1,1-difluoropropan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID137259116
Molecular FormulaC7H8ClF2N3O
Molecular Weight223.61 g/mol
Exact Mass223.03
IUPAC Name5-chloro-4-(1,1-difluoropropan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(Nc1nc[nH]c(=O)c1Cl)C(F)F
InChIInChI=1S/C7H8ClF2N3O/c1-3(5(9)10)13-6-4(8)7(14)12-2-11-6/h2-3,5H,1H3,(H2,11,12,13,14)
InChIKeySGCDEFNMUKEOMN-UHFFFAOYSA-N
XLogP1.49
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.61
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1,1-difluoropropan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(1,1-difluoropropan-2-ylamino)-1H-pyrimidin-6-one (CID 137259116) is 5-chloro-4-(1,1-difluoropropan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(1,1-difluoropropan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(1,1-difluoropropan-2-ylamino)-1H-pyrimidin-6-one is CC(Nc1nc[nH]c(=O)c1Cl)C(F)F.
What is the InChIKey of 5-chloro-4-(1,1-difluoropropan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is SGCDEFNMUKEOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF2N3O/c1-3(5(9)10)13-6-4(8)7(14)12-2-11-6/h2-3,5H,1H3,(H2,11,12,13,14).
What are the key properties of 5-chloro-4-(1,1-difluoropropan-2-ylamino)-1H-pyrimidin-6-one?
5-chloro-4-(1,1-difluoropropan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 223.61 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1,1-difluoropropan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 137259116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).