(5-chloro-2-methoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

C22H28ClN5O2 — CID 50748492

IUPAC(5-chloro-2-methoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(c2cc(N3CCCCC3)nc(C)n2)CC1
InChIInChI=1S/C22H28ClN5O2/c1-16-24-20(26-8-4-3-5-9-26)15-21(25-16)27-10-12-28(13-11-27)22(29)18-14-17(23)6-7-19(18)30-2/h6-7,14-15H,3-5,8-13H2,1-2H3
InChIKeyNEARWJQONMLYBX-UHFFFAOYSA-N
MW429.95 g/mol
LogP3.40
Rot. Bonds4

About (5-chloro-2-methoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

(5-chloro-2-methoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 50748492) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID50748492
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC Name(5-chloro-2-methoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(c2cc(N3CCCCC3)nc(C)n2)CC1
InChIInChI=1S/C22H28ClN5O2/c1-16-24-20(26-8-4-3-5-9-26)15-21(25-16)27-10-12-28(13-11-27)22(29)18-14-17(23)6-7-19(18)30-2/h6-7,14-15H,3-5,8-13H2,1-2H3
InChIKeyNEARWJQONMLYBX-UHFFFAOYSA-N
XLogP3.40
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748322
(3,4-dimethoxyphenyl)-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748559
(5-chloro-2-methoxyphenyl)-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 121090268
(2,4-dimethylphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699055
(2,5-dimethylphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699516
5-chloro-2-methoxy-N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 50748451
(5-chloro-2-methoxyphenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 56700328
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 30102559
(5-chloro-2-methoxyphenyl)-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]methanone
CID 122281038
[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 55876984
(2,4-difluorophenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700346
(5-chloro-2-methoxyphenyl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 71822598

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (5-chloro-2-methoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 50748492) is (5-chloro-2-methoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-methoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is COc1ccc(Cl)cc1C(=O)N1CCN(c2cc(N3CCCCC3)nc(C)n2)CC1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is NEARWJQONMLYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2/c1-16-24-20(26-8-4-3-5-9-26)15-21(25-16)27-10-12-28(13-11-27)22(29)18-14-17(23)6-7-19(18)30-2/h6-7,14-15H,3-5,8-13H2,1-2H3.
What are the key properties of (5-chloro-2-methoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
(5-chloro-2-methoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 429.95 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 50748492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).