4-(2-chlorophenyl)-2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one

C21H20ClN3O2 — CID 135966311

IUPAC4-(2-chlorophenyl)-2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2Cl)nc(-c2ccc(CN3CC[C@H](O)C3)cc2)[nH]1
InChIInChI=1S/C21H20ClN3O2/c22-18-4-2-1-3-17(18)19-11-20(27)24-21(23-19)15-7-5-14(6-8-15)12-25-10-9-16(26)13-25/h1-8,11,16,26H,9-10,12-13H2,(H,23,24,27)/t16-/m0/s1
InChIKeyHPAKIRYKCCUNCW-INIZCTEOSA-N
MW381.86 g/mol
LogP3.32
Rot. Bonds4

About 4-(2-chlorophenyl)-2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one

4-(2-chlorophenyl)-2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one (PubChem CID 135966311) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-chlorophenyl)-2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one
PubChem CID135966311
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name4-(2-chlorophenyl)-2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2Cl)nc(-c2ccc(CN3CC[C@H](O)C3)cc2)[nH]1
InChIInChI=1S/C21H20ClN3O2/c22-18-4-2-1-3-17(18)19-11-20(27)24-21(23-19)15-7-5-14(6-8-15)12-25-10-9-16(26)13-25/h1-8,11,16,26H,9-10,12-13H2,(H,23,24,27)/t16-/m0/s1
InChIKeyHPAKIRYKCCUNCW-INIZCTEOSA-N
XLogP3.32
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-chlorophenyl)-2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one (CID 135966311) is 4-(2-chlorophenyl)-2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-chlorophenyl)-2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-chlorophenyl)-2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one is O=c1cc(-c2ccccc2Cl)nc(-c2ccc(CN3CC[C@H](O)C3)cc2)[nH]1.
What is the InChIKey of 4-(2-chlorophenyl)-2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one?
The InChIKey is HPAKIRYKCCUNCW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c22-18-4-2-1-3-17(18)19-11-20(27)24-21(23-19)15-7-5-14(6-8-15)12-25-10-9-16(26)13-25/h1-8,11,16,26H,9-10,12-13H2,(H,23,24,27)/t16-/m0/s1.
What are the key properties of 4-(2-chlorophenyl)-2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one?
4-(2-chlorophenyl)-2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one has a molecular weight of 381.86 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135966311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).