(3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

C23H31N5O3 — CID 50748322

IUPAC(3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3cc(N4CCCCC4)nc(C)n3)CC2)cc1OC
InChIInChI=1S/C23H31N5O3/c1-17-24-21(26-9-5-4-6-10-26)16-22(25-17)27-11-13-28(14-12-27)23(29)18-7-8-19(30-2)20(15-18)31-3/h7-8,15-16H,4-6,9-14H2,1-3H3
InChIKeyFXISLUSKIWRULJ-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.75
Rot. Bonds5

About (3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

(3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 50748322) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID50748322
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name(3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3cc(N4CCCCC4)nc(C)n3)CC2)cc1OC
InChIInChI=1S/C23H31N5O3/c1-17-24-21(26-9-5-4-6-10-26)16-22(25-17)27-11-13-28(14-12-27)23(29)18-7-8-19(30-2)20(15-18)31-3/h7-8,15-16H,4-6,9-14H2,1-3H3
InChIKeyFXISLUSKIWRULJ-UHFFFAOYSA-N
XLogP2.75
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3,4-dimethoxyphenyl)-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748559
(3,4-dimethoxyphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700148
(3-methoxy-4-methylphenyl)-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 133297540
(5-chloro-2-methoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748492
(4-butoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748457
(3-methylphenyl)-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 70702517
(3-fluoro-4-methoxyphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122339788
(3,4-dimethoxyphenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108754706
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
(4-methoxyphenyl)-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 7292395
6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 31662337
[4-(2-tert-butylpyrimidin-4-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 133334317

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 50748322) is (3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(c3cc(N4CCCCC4)nc(C)n3)CC2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is FXISLUSKIWRULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-17-24-21(26-9-5-4-6-10-26)16-22(25-17)27-11-13-28(14-12-27)23(29)18-7-8-19(30-2)20(15-18)31-3/h7-8,15-16H,4-6,9-14H2,1-3H3.
What are the key properties of (3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
(3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 425.53 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 50748322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).