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

C21H27N5O3 — CID 136760420

IUPAC4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one
SMILESCOc1cccc([C@@H]2CNC[C@H]2c2cc(=O)[nH]c(NCCN3CCCC3=O)n2)c1
InChIInChI=1S/C21H27N5O3/c1-29-15-5-2-4-14(10-15)16-12-22-13-17(16)18-11-19(27)25-21(24-18)23-7-9-26-8-3-6-20(26)28/h2,4-5,10-11,16-17,22H,3,6-9,12-13H2,1H3,(H2,23,24,25,27)/t16-,17+/m0/s1
InChIKeyOOFQVTQUFWVFEW-DLBZAZTESA-N
MW397.48 g/mol
LogP1.28
Rot. Bonds7

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

4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136760420) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136760420
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one
SMILESCOc1cccc([C@@H]2CNC[C@H]2c2cc(=O)[nH]c(NCCN3CCCC3=O)n2)c1
InChIInChI=1S/C21H27N5O3/c1-29-15-5-2-4-14(10-15)16-12-22-13-17(16)18-11-19(27)25-21(24-18)23-7-9-26-8-3-6-20(26)28/h2,4-5,10-11,16-17,22H,3,6-9,12-13H2,1H3,(H2,23,24,25,27)/t16-,17+/m0/s1
InChIKeyOOFQVTQUFWVFEW-DLBZAZTESA-N
XLogP1.28
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one (CID 136760420) is 4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one is COc1cccc([C@@H]2CNC[C@H]2c2cc(=O)[nH]c(NCCN3CCCC3=O)n2)c1.
What is the InChIKey of 4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is OOFQVTQUFWVFEW-DLBZAZTESA-N. The full InChI is InChI=1S/C21H27N5O3/c1-29-15-5-2-4-14(10-15)16-12-22-13-17(16)18-11-19(27)25-21(24-18)23-7-9-26-8-3-6-20(26)28/h2,4-5,10-11,16-17,22H,3,6-9,12-13H2,1H3,(H2,23,24,25,27)/t16-,17+/m0/s1.
What are the key properties of 4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one?
4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 397.48 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136760420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).