(2S)-N-[(2-fluorophenyl)methyl]-2-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propanamide

C17H19FN4O2 — CID 137122917

IUPAC(2S)-N-[(2-fluorophenyl)methyl]-2-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propanamide
SMILESC[C@@H](C(=O)NCc1ccccc1F)N1CCc2c(nc[nH]c2=O)C1
InChIInChI=1S/C17H19FN4O2/c1-11(16(23)19-8-12-4-2-3-5-14(12)18)22-7-6-13-15(9-22)20-10-21-17(13)24/h2-5,10-11H,6-9H2,1H3,(H,19,23)(H,20,21,24)/t11-/m0/s1
InChIKeyLUNLMCXBYVZVBV-NSHDSACASA-N
MW330.36 g/mol
LogP0.97
Rot. Bonds4

About (2S)-N-[(2-fluorophenyl)methyl]-2-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propanamide

(2S)-N-[(2-fluorophenyl)methyl]-2-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propanamide (PubChem CID 137122917) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is (2S)-N-[(2-fluorophenyl)methyl]-2-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2-fluorophenyl)methyl]-2-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propanamide
PubChem CID137122917
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Name(2S)-N-[(2-fluorophenyl)methyl]-2-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propanamide
SMILESC[C@@H](C(=O)NCc1ccccc1F)N1CCc2c(nc[nH]c2=O)C1
InChIInChI=1S/C17H19FN4O2/c1-11(16(23)19-8-12-4-2-3-5-14(12)18)22-7-6-13-15(9-22)20-10-21-17(13)24/h2-5,10-11H,6-9H2,1H3,(H,19,23)(H,20,21,24)/t11-/m0/s1
InChIKeyLUNLMCXBYVZVBV-NSHDSACASA-N
XLogP0.97
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]propanamide
CID 95612697
(2R)-N-[(2-fluorophenyl)methyl]-2-morpholin-4-ylpropanamide
CID 32807681
N-[(2-fluorophenyl)methyl]-2-[4-(hydroxymethyl)piperidin-1-yl]propanamide
CID 110899328
N-[(2-fluorophenyl)methyl]-2-[4-(1-hydroxyethyl)piperidin-1-yl]propanamide
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(2S)-N-[(2-fluorophenyl)methyl]-2-[(3S)-3-phenylpyrrolidin-1-yl]propanamide
CID 100851383
(2S)-N-[(2-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34950323
2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 134045480
(2R)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 92987715
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 6598861
7-[(2R)-2-(3-acetylindol-1-yl)propanoyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136782764
(2S)-N-[(2-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]propanamide
CID 37377039
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-[(2-fluorophenyl)methyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-fluorophenyl)methyl]-2-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propanamide?
The IUPAC name of (2S)-N-[(2-fluorophenyl)methyl]-2-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propanamide (CID 137122917) is (2S)-N-[(2-fluorophenyl)methyl]-2-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propanamide.
What is the SMILES notation for (2S)-N-[(2-fluorophenyl)methyl]-2-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propanamide?
The canonical SMILES for (2S)-N-[(2-fluorophenyl)methyl]-2-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propanamide is C[C@@H](C(=O)NCc1ccccc1F)N1CCc2c(nc[nH]c2=O)C1.
What is the InChIKey of (2S)-N-[(2-fluorophenyl)methyl]-2-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propanamide?
The InChIKey is LUNLMCXBYVZVBV-NSHDSACASA-N. The full InChI is InChI=1S/C17H19FN4O2/c1-11(16(23)19-8-12-4-2-3-5-14(12)18)22-7-6-13-15(9-22)20-10-21-17(13)24/h2-5,10-11H,6-9H2,1H3,(H,19,23)(H,20,21,24)/t11-/m0/s1.
What are the key properties of (2S)-N-[(2-fluorophenyl)methyl]-2-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propanamide?
(2S)-N-[(2-fluorophenyl)methyl]-2-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propanamide has a molecular weight of 330.36 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-fluorophenyl)methyl]-2-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propanamide is sourced from PubChem (CID 137122917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).