(1R)-N-[(1S)-2-methyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-3,4-dihydro-1H-isochromene-1-carboxamide

C23H24N4O3 — CID 135963273

IUPAC(1R)-N-[(1S)-2-methyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1OCCc2ccccc21)c1cc(=O)[nH]c(-c2ccccn2)n1
InChIInChI=1S/C23H24N4O3/c1-14(2)20(18-13-19(28)26-22(25-18)17-9-5-6-11-24-17)27-23(29)21-16-8-4-3-7-15(16)10-12-30-21/h3-9,11,13-14,20-21H,10,12H2,1-2H3,(H,27,29)(H,25,26,28)/t20-,21+/m0/s1
InChIKeyFGFAKICJMKHSHQ-LEWJYISDSA-N
MW404.47 g/mol
LogP2.96
Rot. Bonds5

About (1R)-N-[(1S)-2-methyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-3,4-dihydro-1H-isochromene-1-carboxamide

(1R)-N-[(1S)-2-methyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 135963273) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is (1R)-N-[(1S)-2-methyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(1S)-2-methyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID135963273
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name(1R)-N-[(1S)-2-methyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1OCCc2ccccc21)c1cc(=O)[nH]c(-c2ccccn2)n1
InChIInChI=1S/C23H24N4O3/c1-14(2)20(18-13-19(28)26-22(25-18)17-9-5-6-11-24-17)27-23(29)21-16-8-4-3-7-15(16)10-12-30-21/h3-9,11,13-14,20-21H,10,12H2,1-2H3,(H,27,29)(H,25,26,28)/t20-,21+/m0/s1
InChIKeyFGFAKICJMKHSHQ-LEWJYISDSA-N
XLogP2.96
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(1S)-2-methyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of (1R)-N-[(1S)-2-methyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-3,4-dihydro-1H-isochromene-1-carboxamide (CID 135963273) is (1R)-N-[(1S)-2-methyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for (1R)-N-[(1S)-2-methyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for (1R)-N-[(1S)-2-methyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-3,4-dihydro-1H-isochromene-1-carboxamide is CC(C)[C@H](NC(=O)[C@@H]1OCCc2ccccc21)c1cc(=O)[nH]c(-c2ccccn2)n1.
What is the InChIKey of (1R)-N-[(1S)-2-methyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is FGFAKICJMKHSHQ-LEWJYISDSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-14(2)20(18-13-19(28)26-22(25-18)17-9-5-6-11-24-17)27-23(29)21-16-8-4-3-7-15(16)10-12-30-21/h3-9,11,13-14,20-21H,10,12H2,1-2H3,(H,27,29)(H,25,26,28)/t20-,21+/m0/s1.
What are the key properties of (1R)-N-[(1S)-2-methyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
(1R)-N-[(1S)-2-methyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(1S)-2-methyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 135963273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).