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

C22H22N4O2 — CID 136682114

IUPAC4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
SMILESO=C(CCc1ccccc1)N1CC[C@@H](c2cc(=O)[nH]c(-c3ccncc3)n2)C1
InChIInChI=1S/C22H22N4O2/c27-20-14-19(24-22(25-20)17-8-11-23-12-9-17)18-10-13-26(15-18)21(28)7-6-16-4-2-1-3-5-16/h1-5,8-9,11-12,14,18H,6-7,10,13,15H2,(H,24,25,27)/t18-/m1/s1
InChIKeyRCFKAEXXDHRTKL-GOSISDBHSA-N
MW374.44 g/mol
LogP2.78
Rot. Bonds5

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

4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 136682114) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
PubChem CID136682114
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
SMILESO=C(CCc1ccccc1)N1CC[C@@H](c2cc(=O)[nH]c(-c3ccncc3)n2)C1
InChIInChI=1S/C22H22N4O2/c27-20-14-19(24-22(25-20)17-8-11-23-12-9-17)18-10-13-26(15-18)21(28)7-6-16-4-2-1-3-5-16/h1-5,8-9,11-12,14,18H,6-7,10,13,15H2,(H,24,25,27)/t18-/m1/s1
InChIKeyRCFKAEXXDHRTKL-GOSISDBHSA-N
XLogP2.78
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one (CID 136682114) is 4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one is O=C(CCc1ccccc1)N1CC[C@@H](c2cc(=O)[nH]c(-c3ccncc3)n2)C1.
What is the InChIKey of 4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The InChIKey is RCFKAEXXDHRTKL-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22N4O2/c27-20-14-19(24-22(25-20)17-8-11-23-12-9-17)18-10-13-26(15-18)21(28)7-6-16-4-2-1-3-5-16/h1-5,8-9,11-12,14,18H,6-7,10,13,15H2,(H,24,25,27)/t18-/m1/s1.
What are the key properties of 4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 374.44 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136682114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).