[6-(4-chloro-2,5-dimethoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone

C18H22ClN5O3 — CID 109345235

IUPAC[6-(4-chloro-2,5-dimethoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(Nc2cc(C(=O)N3CCN(C)CC3)ncn2)c(OC)cc1Cl
InChIInChI=1S/C18H22ClN5O3/c1-23-4-6-24(7-5-23)18(25)14-10-17(21-11-20-14)22-13-9-15(26-2)12(19)8-16(13)27-3/h8-11H,4-7H2,1-3H3,(H,20,21,22)
InChIKeyHYZKEVXAKLAPHF-UHFFFAOYSA-N
MW391.86 g/mol
LogP2.28
Rot. Bonds5

About [6-(4-chloro-2,5-dimethoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone

[6-(4-chloro-2,5-dimethoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 109345235) has the molecular formula C18H22ClN5O3 and a molecular weight of 391.86 g/mol. Its IUPAC name is [6-(4-chloro-2,5-dimethoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-(4-chloro-2,5-dimethoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID109345235
Molecular FormulaC18H22ClN5O3
Molecular Weight391.86 g/mol
Exact Mass391.14
IUPAC Name[6-(4-chloro-2,5-dimethoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(Nc2cc(C(=O)N3CCN(C)CC3)ncn2)c(OC)cc1Cl
InChIInChI=1S/C18H22ClN5O3/c1-23-4-6-24(7-5-23)18(25)14-10-17(21-11-20-14)22-13-9-15(26-2)12(19)8-16(13)27-3/h8-11H,4-7H2,1-3H3,(H,20,21,22)
InChIKeyHYZKEVXAKLAPHF-UHFFFAOYSA-N
XLogP2.28
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-4-methylpiperazine-1-carboxamide
CID 108988465
1-[4-[6-(2-methoxy-5-methylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109346083
methyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109345200
[6-(3-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345181
azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]methanone
CID 109176055
[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]-piperidin-1-ylmethanone
CID 109166204
[6-(2,3-dimethylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345153
4-[6-(2,4-dimethoxyanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345811
[2-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302358
azepan-1-yl-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]methanone
CID 109162064
ethyl 4-[6-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352879
azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)pyrimidin-5-yl]methanone
CID 109264943

Frequently Asked Questions

What is the IUPAC name of [6-(4-chloro-2,5-dimethoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [6-(4-chloro-2,5-dimethoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 109345235) is [6-(4-chloro-2,5-dimethoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-(4-chloro-2,5-dimethoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [6-(4-chloro-2,5-dimethoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone is COc1cc(Nc2cc(C(=O)N3CCN(C)CC3)ncn2)c(OC)cc1Cl.
What is the InChIKey of [6-(4-chloro-2,5-dimethoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is HYZKEVXAKLAPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O3/c1-23-4-6-24(7-5-23)18(25)14-10-17(21-11-20-14)22-13-9-15(26-2)12(19)8-16(13)27-3/h8-11H,4-7H2,1-3H3,(H,20,21,22).
What are the key properties of [6-(4-chloro-2,5-dimethoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[6-(4-chloro-2,5-dimethoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 391.86 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chloro-2,5-dimethoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 109345235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).