[2-[(3-chlorophenyl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol

C18H21ClN4O — CID 138387168

IUPAC[2-[(3-chlorophenyl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
SMILESOCC12CN(Cc3cccc(Cl)c3)CC1CN(c1ncccn1)C2
InChIInChI=1S/C18H21ClN4O/c19-16-4-1-3-14(7-16)8-22-9-15-10-23(12-18(15,11-22)13-24)17-20-5-2-6-21-17/h1-7,15,24H,8-13H2
InChIKeyLCGACVMAVTUWLH-UHFFFAOYSA-N
MW344.85 g/mol
LogP2.06
Rot. Bonds4

About [2-[(3-chlorophenyl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol

[2-[(3-chlorophenyl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 138387168) has the molecular formula C18H21ClN4O and a molecular weight of 344.85 g/mol. Its IUPAC name is [2-[(3-chlorophenyl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[2-[(3-chlorophenyl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
PubChem CID138387168
Molecular FormulaC18H21ClN4O
Molecular Weight344.85 g/mol
Exact Mass344.14
IUPAC Name[2-[(3-chlorophenyl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
SMILESOCC12CN(Cc3cccc(Cl)c3)CC1CN(c1ncccn1)C2
InChIInChI=1S/C18H21ClN4O/c19-16-4-1-3-14(7-16)8-22-9-15-10-23(12-18(15,11-22)13-24)17-20-5-2-6-21-17/h1-7,15,24H,8-13H2
InChIKeyLCGACVMAVTUWLH-UHFFFAOYSA-N
XLogP2.06
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-chlorophenyl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [2-[(3-chlorophenyl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol (CID 138387168) is [2-[(3-chlorophenyl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [2-[(3-chlorophenyl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [2-[(3-chlorophenyl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol is OCC12CN(Cc3cccc(Cl)c3)CC1CN(c1ncccn1)C2.
What is the InChIKey of [2-[(3-chlorophenyl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is LCGACVMAVTUWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O/c19-16-4-1-3-14(7-16)8-22-9-15-10-23(12-18(15,11-22)13-24)17-20-5-2-6-21-17/h1-7,15,24H,8-13H2.
What are the key properties of [2-[(3-chlorophenyl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol?
[2-[(3-chlorophenyl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 344.85 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chlorophenyl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 138387168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).