2-[(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]pyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one

C18H20N4O2 — CID 137090413

IUPAC2-[(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]pyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
SMILESC[C@@H]1C[C@@H]1C(=O)N1CC[C@@H](c2nc(-c3ccncc3)cc(=O)[nH]2)C1
InChIInChI=1S/C18H20N4O2/c1-11-8-14(11)18(24)22-7-4-13(10-22)17-20-15(9-16(23)21-17)12-2-5-19-6-3-12/h2-3,5-6,9,11,13-14H,4,7-8,10H2,1H3,(H,20,21,23)/t11-,13-,14+/m1/s1
InChIKeyHTAWPGRSPPKVGH-BNOWGMLFSA-N
MW324.38 g/mol
LogP1.80
Rot. Bonds3

About 2-[(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]pyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one

2-[(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]pyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 137090413) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]pyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]pyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
PubChem CID137090413
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name2-[(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]pyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
SMILESC[C@@H]1C[C@@H]1C(=O)N1CC[C@@H](c2nc(-c3ccncc3)cc(=O)[nH]2)C1
InChIInChI=1S/C18H20N4O2/c1-11-8-14(11)18(24)22-7-4-13(10-22)17-20-15(9-16(23)21-17)12-2-5-19-6-3-12/h2-3,5-6,9,11,13-14H,4,7-8,10H2,1H3,(H,20,21,23)/t11-,13-,14+/m1/s1
InChIKeyHTAWPGRSPPKVGH-BNOWGMLFSA-N
XLogP1.80
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]pyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]pyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one (CID 137090413) is 2-[(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]pyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]pyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]pyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one is C[C@@H]1C[C@@H]1C(=O)N1CC[C@@H](c2nc(-c3ccncc3)cc(=O)[nH]2)C1.
What is the InChIKey of 2-[(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]pyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The InChIKey is HTAWPGRSPPKVGH-BNOWGMLFSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-11-8-14(11)18(24)22-7-4-13(10-22)17-20-15(9-16(23)21-17)12-2-5-19-6-3-12/h2-3,5-6,9,11,13-14H,4,7-8,10H2,1H3,(H,20,21,23)/t11-,13-,14+/m1/s1.
What are the key properties of 2-[(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]pyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
2-[(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]pyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 324.38 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]pyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 137090413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).