2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-methylpyrimidin-2-yl]phenol

C18H22N4O — CID 137030213

IUPAC2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-methylpyrimidin-2-yl]phenol
SMILESCc1cc(N2CCN3CCC[C@H]3C2)nc(-c2ccccc2O)n1
InChIInChI=1S/C18H22N4O/c1-13-11-17(22-10-9-21-8-4-5-14(21)12-22)20-18(19-13)15-6-2-3-7-16(15)23/h2-3,6-7,11,14,23H,4-5,8-10,12H2,1H3/t14-/m0/s1
InChIKeyZLKSIDKBEGNDKT-AWEZNQCLSA-N
MW310.40 g/mol
LogP2.44
Rot. Bonds2

About 2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-methylpyrimidin-2-yl]phenol

2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-methylpyrimidin-2-yl]phenol (PubChem CID 137030213) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-methylpyrimidin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-methylpyrimidin-2-yl]phenol
PubChem CID137030213
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-methylpyrimidin-2-yl]phenol
SMILESCc1cc(N2CCN3CCC[C@H]3C2)nc(-c2ccccc2O)n1
InChIInChI=1S/C18H22N4O/c1-13-11-17(22-10-9-21-8-4-5-14(21)12-22)20-18(19-13)15-6-2-3-7-16(15)23/h2-3,6-7,11,14,23H,4-5,8-10,12H2,1H3/t14-/m0/s1
InChIKeyZLKSIDKBEGNDKT-AWEZNQCLSA-N
XLogP2.44
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-methylpyrimidin-2-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[4-[(3R)-3-methoxypyrrolidin-1-yl]piperidin-1-yl]-6-methylpyrimidin-2-yl]phenol
CID 136831902
2-[4-methyl-6-[(2R)-2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]phenol
CID 136858370
methyl 2-[(3S)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetate
CID 136699242
2-(6-chloro-2-methylpyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78918766
2-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-6-methylpyrimidin-2-yl]phenol
CID 137027897
9-hydroxy-3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid
CID 137288365
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methylpyridine-4-carboximidamide
CID 114769109
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methyl-N-propylpyrimidin-2-amine
CID 80836941
4-methyl-6-(3-methylpiperidin-1-yl)-N-phenylpyrimidin-2-amine
CID 112926053
2-[4-methyl-6-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]pyrimidin-2-yl]phenol
CID 137314021
2-(3-methylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930620
2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoxaline
CID 98763151

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-methylpyrimidin-2-yl]phenol?
The IUPAC name of 2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-methylpyrimidin-2-yl]phenol (CID 137030213) is 2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-methylpyrimidin-2-yl]phenol.
What is the SMILES notation for 2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-methylpyrimidin-2-yl]phenol?
The canonical SMILES for 2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-methylpyrimidin-2-yl]phenol is Cc1cc(N2CCN3CCC[C@H]3C2)nc(-c2ccccc2O)n1.
What is the InChIKey of 2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-methylpyrimidin-2-yl]phenol?
The InChIKey is ZLKSIDKBEGNDKT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O/c1-13-11-17(22-10-9-21-8-4-5-14(21)12-22)20-18(19-13)15-6-2-3-7-16(15)23/h2-3,6-7,11,14,23H,4-5,8-10,12H2,1H3/t14-/m0/s1.
What are the key properties of 2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-methylpyrimidin-2-yl]phenol?
2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-methylpyrimidin-2-yl]phenol has a molecular weight of 310.40 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-methylpyrimidin-2-yl]phenol is sourced from PubChem (CID 137030213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).