[2-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone

C18H22ClN5O2 — CID 109302358

IUPAC[2-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(Cl)c(C)cc1Nc1nccc(C(=O)N2CCN(C)CC2)n1
InChIInChI=1S/C18H22ClN5O2/c1-12-10-15(16(26-3)11-13(12)19)22-18-20-5-4-14(21-18)17(25)24-8-6-23(2)7-9-24/h4-5,10-11H,6-9H2,1-3H3,(H,20,21,22)
InChIKeyHNENAMFHSREFSR-UHFFFAOYSA-N
MW375.86 g/mol
LogP2.58
Rot. Bonds4

About [2-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone

[2-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 109302358) has the molecular formula C18H22ClN5O2 and a molecular weight of 375.86 g/mol. Its IUPAC name is [2-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID109302358
Molecular FormulaC18H22ClN5O2
Molecular Weight375.86 g/mol
Exact Mass375.15
IUPAC Name[2-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(Cl)c(C)cc1Nc1nccc(C(=O)N2CCN(C)CC2)n1
InChIInChI=1S/C18H22ClN5O2/c1-12-10-15(16(26-3)11-13(12)19)22-18-20-5-4-14(21-18)17(25)24-8-6-23(2)7-9-24/h4-5,10-11H,6-9H2,1-3H3,(H,20,21,22)
InChIKeyHNENAMFHSREFSR-UHFFFAOYSA-N
XLogP2.58
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-chloro-2-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302294
2-(4-chloro-2-methoxy-5-methylanilino)-N-cycloheptylpyrimidine-4-carboxamide
CID 109311611
[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302324
[4-(4-chloro-2-methoxy-5-methylanilino)-2-pyridinyl]-morpholin-4-ylmethanone
CID 109206556
[2-(2-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302335
methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302322
[6-(4-chloro-2,5-dimethoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345235
azepan-1-yl-[5-(4-chloro-2-methoxy-5-methylanilino)-2-pyridinyl]methanone
CID 109196845
(4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone
CID 109302365
[2-(2-ethylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302276
[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302210
[2-(2-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299249

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 109302358) is [2-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone is COc1cc(Cl)c(C)cc1Nc1nccc(C(=O)N2CCN(C)CC2)n1.
What is the InChIKey of [2-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is HNENAMFHSREFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2/c1-12-10-15(16(26-3)11-13(12)19)22-18-20-5-4-14(21-18)17(25)24-8-6-23(2)7-9-24/h4-5,10-11H,6-9H2,1-3H3,(H,20,21,22).
What are the key properties of [2-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[2-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 375.86 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 109302358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).