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

C17H21ClFN5O — CID 137291591

IUPAC4-[(3S)-3-tert-butylpiperazin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)[C@H]1CN(c2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)CCN1
InChIInChI=1S/C17H21ClFN5O/c1-17(2,3)11-9-24(7-6-20-11)15-13(18)16(25)23-14(22-15)10-4-5-21-12(19)8-10/h4-5,8,11,20H,6-7,9H2,1-3H3,(H,22,23,25)/t11-/m1/s1
InChIKeyHXHILEQZSUJTOL-LLVKDONJSA-N
MW365.84 g/mol
LogP2.45
Rot. Bonds2

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

4-[(3S)-3-tert-butylpiperazin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one (PubChem CID 137291591) has the molecular formula C17H21ClFN5O and a molecular weight of 365.84 g/mol. Its IUPAC name is 4-[(3S)-3-tert-butylpiperazin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S)-3-tert-butylpiperazin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
PubChem CID137291591
Molecular FormulaC17H21ClFN5O
Molecular Weight365.84 g/mol
Exact Mass365.14
IUPAC Name4-[(3S)-3-tert-butylpiperazin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)[C@H]1CN(c2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)CCN1
InChIInChI=1S/C17H21ClFN5O/c1-17(2,3)11-9-24(7-6-20-11)15-13(18)16(25)23-14(22-15)10-4-5-21-12(19)8-10/h4-5,8,11,20H,6-7,9H2,1-3H3,(H,22,23,25)/t11-/m1/s1
InChIKeyHXHILEQZSUJTOL-LLVKDONJSA-N
XLogP2.45
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 52.45
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 4-[(3S)-3-tert-butylpiperazin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S)-3-tert-butylpiperazin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one (CID 137291591) is 4-[(3S)-3-tert-butylpiperazin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S)-3-tert-butylpiperazin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S)-3-tert-butylpiperazin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one is CC(C)(C)[C@H]1CN(c2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)CCN1.
What is the InChIKey of 4-[(3S)-3-tert-butylpiperazin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The InChIKey is HXHILEQZSUJTOL-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21ClFN5O/c1-17(2,3)11-9-24(7-6-20-11)15-13(18)16(25)23-14(22-15)10-4-5-21-12(19)8-10/h4-5,8,11,20H,6-7,9H2,1-3H3,(H,22,23,25)/t11-/m1/s1.
What are the key properties of 4-[(3S)-3-tert-butylpiperazin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
4-[(3S)-3-tert-butylpiperazin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one has a molecular weight of 365.84 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-tert-butylpiperazin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137291591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).