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

C17H20ClN5O — CID 109302294

IUPAC[2-(4-chloro-2-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(Cl)ccc1Nc1nccc(C(=O)N2CCN(C)CC2)n1
InChIInChI=1S/C17H20ClN5O/c1-12-11-13(18)3-4-14(12)20-17-19-6-5-15(21-17)16(24)23-9-7-22(2)8-10-23/h3-6,11H,7-10H2,1-2H3,(H,19,20,21)
InChIKeyDAZPZPVQTMNFQP-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.57
Rot. Bonds3

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

[2-(4-chloro-2-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 109302294) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is [2-(4-chloro-2-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(4-chloro-2-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID109302294
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name[2-(4-chloro-2-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(Cl)ccc1Nc1nccc(C(=O)N2CCN(C)CC2)n1
InChIInChI=1S/C17H20ClN5O/c1-12-11-13(18)3-4-14(12)20-17-19-6-5-15(21-17)16(24)23-9-7-22(2)8-10-23/h3-6,11H,7-10H2,1-2H3,(H,19,20,21)
InChIKeyDAZPZPVQTMNFQP-UHFFFAOYSA-N
XLogP2.57
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone
CID 109302365
1-[4-[2-(2,4-dimethylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109303170
[2-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302358
[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302324
[2-(4-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321835
[2-(2-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302335
[2-(2-ethylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302276
2-(4-chloro-2-methylanilino)-N,N-dipropylpyrimidine-4-carboxamide
CID 109313013
2-(4-chloro-2-methylanilino)-N-(2,6-dimethylphenyl)pyrimidine-4-carboxamide
CID 109315331
[2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302300
2-(4-chloro-2-methylanilino)-N-propylpyrimidine-4-carboxamide
CID 109295042
4-[2-[4-(diethylamino)-2-methylanilino]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302967

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-(4-chloro-2-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 109302294) is [2-(4-chloro-2-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(4-chloro-2-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(4-chloro-2-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone is Cc1cc(Cl)ccc1Nc1nccc(C(=O)N2CCN(C)CC2)n1.
What is the InChIKey of [2-(4-chloro-2-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is DAZPZPVQTMNFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O/c1-12-11-13(18)3-4-14(12)20-17-19-6-5-15(21-17)16(24)23-9-7-22(2)8-10-23/h3-6,11H,7-10H2,1-2H3,(H,19,20,21).
What are the key properties of [2-(4-chloro-2-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[2-(4-chloro-2-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 345.83 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 109302294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).