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

C8H11ClF2N4O — CID 136728226

IUPAC4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESNCCN(CC(F)F)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H11ClF2N4O/c9-6-7(13-4-14-8(6)16)15(2-1-12)3-5(10)11/h4-5H,1-3,12H2,(H,13,14,16)
InChIKeyZVQQPLIQODAQIW-UHFFFAOYSA-N
MW252.65 g/mol
LogP0.45
Rot. Bonds5

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

4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136728226) has the molecular formula C8H11ClF2N4O and a molecular weight of 252.65 g/mol. Its IUPAC name is 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
PubChem CID136728226
Molecular FormulaC8H11ClF2N4O
Molecular Weight252.65 g/mol
Exact Mass252.06
IUPAC Name4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESNCCN(CC(F)F)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H11ClF2N4O/c9-6-7(13-4-14-8(6)16)15(2-1-12)3-5(10)11/h4-5H,1-3,12H2,(H,13,14,16)
InChIKeyZVQQPLIQODAQIW-UHFFFAOYSA-N
XLogP0.45
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.65
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one (CID 136728226) is 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one is NCCN(CC(F)F)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is ZVQQPLIQODAQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF2N4O/c9-6-7(13-4-14-8(6)16)15(2-1-12)3-5(10)11/h4-5H,1-3,12H2,(H,13,14,16).
What are the key properties of 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one?
4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 252.65 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136728226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).