4-[(2S)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(2-pyridin-2-ylethylamino)-1H-pyrimidin-6-one

C17H19ClN6O — CID 136891565

IUPAC4-[(2S)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(2-pyridin-2-ylethylamino)-1H-pyrimidin-6-one
SMILESC[C@@H](Cn1cc(Cl)cn1)c1cc(=O)[nH]c(NCCc2ccccn2)n1
InChIInChI=1S/C17H19ClN6O/c1-12(10-24-11-13(18)9-21-24)15-8-16(25)23-17(22-15)20-7-5-14-4-2-3-6-19-14/h2-4,6,8-9,11-12H,5,7,10H2,1H3,(H2,20,22,23,25)/t12-/m0/s1
InChIKeyMOXOBPIJUJUPSQ-LBPRGKRZSA-N
MW358.83 g/mol
LogP2.47
Rot. Bonds7

About 4-[(2S)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(2-pyridin-2-ylethylamino)-1H-pyrimidin-6-one

4-[(2S)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(2-pyridin-2-ylethylamino)-1H-pyrimidin-6-one (PubChem CID 136891565) has the molecular formula C17H19ClN6O and a molecular weight of 358.83 g/mol. Its IUPAC name is 4-[(2S)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(2-pyridin-2-ylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2S)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(2-pyridin-2-ylethylamino)-1H-pyrimidin-6-one
PubChem CID136891565
Molecular FormulaC17H19ClN6O
Molecular Weight358.83 g/mol
Exact Mass358.13
IUPAC Name4-[(2S)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(2-pyridin-2-ylethylamino)-1H-pyrimidin-6-one
SMILESC[C@@H](Cn1cc(Cl)cn1)c1cc(=O)[nH]c(NCCc2ccccn2)n1
InChIInChI=1S/C17H19ClN6O/c1-12(10-24-11-13(18)9-21-24)15-8-16(25)23-17(22-15)20-7-5-14-4-2-3-6-19-14/h2-4,6,8-9,11-12H,5,7,10H2,1H3,(H2,20,22,23,25)/t12-/m0/s1
InChIKeyMOXOBPIJUJUPSQ-LBPRGKRZSA-N
XLogP2.47
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(2-pyridin-2-ylethylamino)-1H-pyrimidin-6-one
CID 136858816
4-[1-(4-chloropyrazol-1-yl)propan-2-yl]-2-[methyl(2-pyridin-2-ylethyl)amino]-1H-pyrimidin-6-one
CID 136858821
4-[1-(4-chloropyrazol-1-yl)propan-2-yl]-2-[(3-fluorophenyl)methylamino]-1H-pyrimidin-6-one
CID 136858814
4-[(2R)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-[(3-fluorophenyl)methylamino]-1H-pyrimidin-6-one
CID 136891572
4-[(2R)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136891550
2-[1-[6-oxo-2-(pyridin-2-ylmethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
CID 136671332
2-chloro-3-(2-pyridin-2-ylethylamino)naphthalene-1,4-dione
CID 142721290
4-bromo-2-propan-2-yl-5-(2-pyridin-2-ylethylamino)pyridazin-3-one
CID 114431069
3,5-dichloro-2-N-ethyl-6-N-(2-pyridin-2-ylethyl)pyridine-2,6-diamine
CID 102755416
4-methyl-1-(2-methylpropyl)-N-(2-pyridin-2-ylethyl)imidazol-2-amine
CID 106554402
4-chloro-N-(2-pyridin-2-ylethyl)pyridin-2-amine
CID 19432992
2-chloro-N-(2-pyridin-2-ylethyl)propanamide
CID 24692533

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(2-pyridin-2-ylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2S)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(2-pyridin-2-ylethylamino)-1H-pyrimidin-6-one (CID 136891565) is 4-[(2S)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(2-pyridin-2-ylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2S)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(2-pyridin-2-ylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2S)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(2-pyridin-2-ylethylamino)-1H-pyrimidin-6-one is C[C@@H](Cn1cc(Cl)cn1)c1cc(=O)[nH]c(NCCc2ccccn2)n1.
What is the InChIKey of 4-[(2S)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(2-pyridin-2-ylethylamino)-1H-pyrimidin-6-one?
The InChIKey is MOXOBPIJUJUPSQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19ClN6O/c1-12(10-24-11-13(18)9-21-24)15-8-16(25)23-17(22-15)20-7-5-14-4-2-3-6-19-14/h2-4,6,8-9,11-12H,5,7,10H2,1H3,(H2,20,22,23,25)/t12-/m0/s1.
What are the key properties of 4-[(2S)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(2-pyridin-2-ylethylamino)-1H-pyrimidin-6-one?
4-[(2S)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(2-pyridin-2-ylethylamino)-1H-pyrimidin-6-one has a molecular weight of 358.83 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(2-pyridin-2-ylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136891565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).