5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one

C14H15ClFN5O — CID 137288968

IUPAC5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one
SMILESC[C@H]1CN(c2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)CCN1
InChIInChI=1S/C14H15ClFN5O/c1-8-7-21(5-4-17-8)13-11(15)14(22)20-12(19-13)9-2-3-18-10(16)6-9/h2-3,6,8,17H,4-5,7H2,1H3,(H,19,20,22)/t8-/m0/s1
InChIKeyRQGKPPOMVZMUDP-QMMMGPOBSA-N
MW323.76 g/mol
LogP1.42
Rot. Bonds2

About 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one

5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 137288968) has the molecular formula C14H15ClFN5O and a molecular weight of 323.76 g/mol. Its IUPAC name is 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID137288968
Molecular FormulaC14H15ClFN5O
Molecular Weight323.76 g/mol
Exact Mass323.09
IUPAC Name5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one
SMILESC[C@H]1CN(c2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)CCN1
InChIInChI=1S/C14H15ClFN5O/c1-8-7-21(5-4-17-8)13-11(15)14(22)20-12(19-13)9-2-3-18-10(16)6-9/h2-3,6,8,17H,4-5,7H2,1H3,(H,19,20,22)/t8-/m0/s1
InChIKeyRQGKPPOMVZMUDP-QMMMGPOBSA-N
XLogP1.42
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one (CID 137288968) is 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one is C[C@H]1CN(c2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)CCN1.
What is the InChIKey of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is RQGKPPOMVZMUDP-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15ClFN5O/c1-8-7-21(5-4-17-8)13-11(15)14(22)20-12(19-13)9-2-3-18-10(16)6-9/h2-3,6,8,17H,4-5,7H2,1H3,(H,19,20,22)/t8-/m0/s1.
What are the key properties of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one?
5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 323.76 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137288968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).