2-[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one

C21H19FN4O3 — CID 136869687

IUPAC2-[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
SMILESCOc1ncccc1-c1cc(=O)[nH]c([C@@H]2CCN(C(=O)c3ccccc3F)C2)n1
InChIInChI=1S/C21H19FN4O3/c1-29-20-15(6-4-9-23-20)17-11-18(27)25-19(24-17)13-8-10-26(12-13)21(28)14-5-2-3-7-16(14)22/h2-7,9,11,13H,8,10,12H2,1H3,(H,24,25,27)/t13-/m1/s1
InChIKeyJBHADNKXXASQQB-CYBMUJFWSA-N
MW394.41 g/mol
LogP2.61
Rot. Bonds4

About 2-[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one

2-[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one (PubChem CID 136869687) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
PubChem CID136869687
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name2-[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
SMILESCOc1ncccc1-c1cc(=O)[nH]c([C@@H]2CCN(C(=O)c3ccccc3F)C2)n1
InChIInChI=1S/C21H19FN4O3/c1-29-20-15(6-4-9-23-20)17-11-18(27)25-19(24-17)13-8-10-26(12-13)21(28)14-5-2-3-7-16(14)22/h2-7,9,11,13H,8,10,12H2,1H3,(H,24,25,27)/t13-/m1/s1
InChIKeyJBHADNKXXASQQB-CYBMUJFWSA-N
XLogP2.61
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one (CID 136869687) is 2-[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one is COc1ncccc1-c1cc(=O)[nH]c([C@@H]2CCN(C(=O)c3ccccc3F)C2)n1.
What is the InChIKey of 2-[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one?
The InChIKey is JBHADNKXXASQQB-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-29-20-15(6-4-9-23-20)17-11-18(27)25-19(24-17)13-8-10-26(12-13)21(28)14-5-2-3-7-16(14)22/h2-7,9,11,13H,8,10,12H2,1H3,(H,24,25,27)/t13-/m1/s1.
What are the key properties of 2-[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one?
2-[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one has a molecular weight of 394.41 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136869687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).