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

C14H15ClFN5O — CID 137291490

IUPAC4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
SMILESNC[C@@H]1CCN(c2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)C1
InChIInChI=1S/C14H15ClFN5O/c15-11-13(21-4-2-8(6-17)7-21)19-12(20-14(11)22)9-1-3-18-10(16)5-9/h1,3,5,8H,2,4,6-7,17H2,(H,19,20,22)/t8-/m0/s1
InChIKeyPIHOBQFIOISXNE-QMMMGPOBSA-N
MW323.76 g/mol
LogP1.41
Rot. Bonds3

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

4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one (PubChem CID 137291490) has the molecular formula C14H15ClFN5O and a molecular weight of 323.76 g/mol. Its IUPAC name is 4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
PubChem CID137291490
Molecular FormulaC14H15ClFN5O
Molecular Weight323.76 g/mol
Exact Mass323.09
IUPAC Name4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
SMILESNC[C@@H]1CCN(c2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)C1
InChIInChI=1S/C14H15ClFN5O/c15-11-13(21-4-2-8(6-17)7-21)19-12(20-14(11)22)9-1-3-18-10(16)5-9/h1,3,5,8H,2,4,6-7,17H2,(H,19,20,22)/t8-/m0/s1
InChIKeyPIHOBQFIOISXNE-QMMMGPOBSA-N
XLogP1.41
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 51.41
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-(aminomethyl)pyrrolidin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one (CID 137291490) is 4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one is NC[C@@H]1CCN(c2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)C1.
What is the InChIKey of 4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The InChIKey is PIHOBQFIOISXNE-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15ClFN5O/c15-11-13(21-4-2-8(6-17)7-21)19-12(20-14(11)22)9-1-3-18-10(16)5-9/h1,3,5,8H,2,4,6-7,17H2,(H,19,20,22)/t8-/m0/s1.
What are the key properties of 4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one has a molecular weight of 323.76 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137291490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).