(4S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-4,5-dihydropyrimidin-6-one

C17H17FN4O — CID 91435470

IUPAC(4S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-4,5-dihydropyrimidin-6-one
SMILESC[C@@H]1N=C(N)N(C)C(=O)C1c1cccc(-c2cccnc2F)c1
InChIInChI=1S/C17H17FN4O/c1-10-14(16(23)22(2)17(19)21-10)12-6-3-5-11(9-12)13-7-4-8-20-15(13)18/h3-10,14H,1-2H3,(H2,19,21)/t10-,14?/m0/s1
InChIKeyDOEDWYCLBJSZAI-XLLULAGJSA-N
MW312.35 g/mol
LogP2.15
Rot. Bonds2

About (4S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-4,5-dihydropyrimidin-6-one

(4S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-4,5-dihydropyrimidin-6-one (PubChem CID 91435470) has the molecular formula C17H17FN4O and a molecular weight of 312.35 g/mol. Its IUPAC name is (4S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-4,5-dihydropyrimidin-6-one.

Molecular Properties

Compound Name(4S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-4,5-dihydropyrimidin-6-one
PubChem CID91435470
Molecular FormulaC17H17FN4O
Molecular Weight312.35 g/mol
Exact Mass312.14
IUPAC Name(4S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-4,5-dihydropyrimidin-6-one
SMILESC[C@@H]1N=C(N)N(C)C(=O)C1c1cccc(-c2cccnc2F)c1
InChIInChI=1S/C17H17FN4O/c1-10-14(16(23)22(2)17(19)21-10)12-6-3-5-11(9-12)13-7-4-8-20-15(13)18/h3-10,14H,1-2H3,(H2,19,21)/t10-,14?/m0/s1
InChIKeyDOEDWYCLBJSZAI-XLLULAGJSA-N
XLogP2.15
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-4,5-dihydropyrimidin-6-one?
The IUPAC name of (4S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-4,5-dihydropyrimidin-6-one (CID 91435470) is (4S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-4,5-dihydropyrimidin-6-one.
What is the SMILES notation for (4S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-4,5-dihydropyrimidin-6-one?
The canonical SMILES for (4S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-4,5-dihydropyrimidin-6-one is C[C@@H]1N=C(N)N(C)C(=O)C1c1cccc(-c2cccnc2F)c1.
What is the InChIKey of (4S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-4,5-dihydropyrimidin-6-one?
The InChIKey is DOEDWYCLBJSZAI-XLLULAGJSA-N. The full InChI is InChI=1S/C17H17FN4O/c1-10-14(16(23)22(2)17(19)21-10)12-6-3-5-11(9-12)13-7-4-8-20-15(13)18/h3-10,14H,1-2H3,(H2,19,21)/t10-,14?/m0/s1.
What are the key properties of (4S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-4,5-dihydropyrimidin-6-one?
(4S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-4,5-dihydropyrimidin-6-one has a molecular weight of 312.35 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-4,5-dihydropyrimidin-6-one is sourced from PubChem (CID 91435470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).