2-[(3-fluorophenyl)methylamino]-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one

C22H23FN4O2 — CID 136760429

IUPAC2-[(3-fluorophenyl)methylamino]-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
SMILESCOc1cccc([C@@H]2CNC[C@H]2c2cc(=O)[nH]c(NCc3cccc(F)c3)n2)c1
InChIInChI=1S/C22H23FN4O2/c1-29-17-7-3-5-15(9-17)18-12-24-13-19(18)20-10-21(28)27-22(26-20)25-11-14-4-2-6-16(23)8-14/h2-10,18-19,24H,11-13H2,1H3,(H2,25,26,27,28)/t18-,19+/m0/s1
InChIKeyCVVYLKIOOBEKBR-RBUKOAKNSA-N
MW394.45 g/mol
LogP3.00
Rot. Bonds6

About 2-[(3-fluorophenyl)methylamino]-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one

2-[(3-fluorophenyl)methylamino]-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 136760429) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylamino]-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylamino]-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
PubChem CID136760429
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name2-[(3-fluorophenyl)methylamino]-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
SMILESCOc1cccc([C@@H]2CNC[C@H]2c2cc(=O)[nH]c(NCc3cccc(F)c3)n2)c1
InChIInChI=1S/C22H23FN4O2/c1-29-17-7-3-5-15(9-17)18-12-24-13-19(18)20-10-21(28)27-22(26-20)25-11-14-4-2-6-16(23)8-14/h2-10,18-19,24H,11-13H2,1H3,(H2,25,26,27,28)/t18-,19+/m0/s1
InChIKeyCVVYLKIOOBEKBR-RBUKOAKNSA-N
XLogP3.00
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylamino]-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-fluorophenyl)methylamino]-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one (CID 136760429) is 2-[(3-fluorophenyl)methylamino]-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methylamino]-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-fluorophenyl)methylamino]-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one is COc1cccc([C@@H]2CNC[C@H]2c2cc(=O)[nH]c(NCc3cccc(F)c3)n2)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methylamino]-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is CVVYLKIOOBEKBR-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-29-17-7-3-5-15(9-17)18-12-24-13-19(18)20-10-21(28)27-22(26-20)25-11-14-4-2-6-16(23)8-14/h2-10,18-19,24H,11-13H2,1H3,(H2,25,26,27,28)/t18-,19+/m0/s1.
What are the key properties of 2-[(3-fluorophenyl)methylamino]-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one?
2-[(3-fluorophenyl)methylamino]-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 394.45 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylamino]-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136760429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).