[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone

C28H32N4O2 — CID 92952929

IUPAC[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
SMILESCOc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)[C@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C28H32N4O2/c1-19-24(17-21-9-11-23(34-3)12-10-21)27(30-20(2)29-19)31-13-15-32(16-14-31)28(33)26-18-25(26)22-7-5-4-6-8-22/h4-12,25-26H,13-18H2,1-3H3/t25-,26-/m0/s1
InChIKeyTWLYCFDSYRQNHE-UIOOFZCWSA-N
MW456.59 g/mol
LogP4.15
Rot. Bonds6

About [4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone

[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone (PubChem CID 92952929) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is [4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone.

Molecular Properties

Compound Name[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
PubChem CID92952929
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
SMILESCOc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)[C@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C28H32N4O2/c1-19-24(17-21-9-11-23(34-3)12-10-21)27(30-20(2)29-19)31-13-15-32(16-14-31)28(33)26-18-25(26)22-7-5-4-6-8-22/h4-12,25-26H,13-18H2,1-3H3/t25-,26-/m0/s1
InChIKeyTWLYCFDSYRQNHE-UIOOFZCWSA-N
XLogP4.15
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 4232626
2-methoxy-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91633061
[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-(2-phenylcyclopropyl)methanone
CID 5073556
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 4200906
3-chloro-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 42777474
1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylsulfanylethanone
CID 42777478
1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one
CID 42774971
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 4199042
2-(4-chlorophenoxy)-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 3690499
5-[(4-methoxyphenyl)methyl]-2,4-dimethyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
CID 4172999
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 1027279
(3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 4193486

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone?
The IUPAC name of [4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone (CID 92952929) is [4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone.
What is the SMILES notation for [4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone?
The canonical SMILES for [4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone is COc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)[C@H]3C[C@H]3c3ccccc3)CC2)cc1.
What is the InChIKey of [4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone?
The InChIKey is TWLYCFDSYRQNHE-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-19-24(17-21-9-11-23(34-3)12-10-21)27(30-20(2)29-19)31-13-15-32(16-14-31)28(33)26-18-25(26)22-7-5-4-6-8-22/h4-12,25-26H,13-18H2,1-3H3/t25-,26-/m0/s1.
What are the key properties of [4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone?
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone has a molecular weight of 456.59 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone is sourced from PubChem (CID 92952929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).