[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone

C18H22ClN5O — CID 109367377

IUPAC[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(Nc3ccccc3Cl)nc(C)n2)CC1
InChIInChI=1S/C18H22ClN5O/c1-3-23-8-10-24(11-9-23)18(25)16-12-17(21-13(2)20-16)22-15-7-5-4-6-14(15)19/h4-7,12H,3,8-11H2,1-2H3,(H,20,21,22)
InChIKeyMQIOQQNLRCZFGF-UHFFFAOYSA-N
MW359.86 g/mol
LogP2.96
Rot. Bonds4

About [6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone

[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 109367377) has the molecular formula C18H22ClN5O and a molecular weight of 359.86 g/mol. Its IUPAC name is [6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID109367377
Molecular FormulaC18H22ClN5O
Molecular Weight359.86 g/mol
Exact Mass359.15
IUPAC Name[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(Nc3ccccc3Cl)nc(C)n2)CC1
InChIInChI=1S/C18H22ClN5O/c1-3-23-8-10-24(11-9-23)18(25)16-12-17(21-13(2)20-16)22-15-7-5-4-6-14(15)19/h4-7,12H,3,8-11H2,1-2H3,(H,20,21,22)
InChIKeyMQIOQQNLRCZFGF-UHFFFAOYSA-N
XLogP2.96
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367363
[6-(4-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367382
[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109372937
[6-(2,4-difluoroanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367417
4-[6-(3-chloro-2-methylanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109367651
(4-ethylpiperazin-1-yl)-[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]methanone
CID 109367302
[6-(benzylamino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367301
[6-(2,3-dichloroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109345540
[6-(2,5-dichloroanilino)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363756
[6-(tert-butylamino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367340
(4-ethylpiperazin-1-yl)-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]methanone
CID 109361944
ethyl 4-[6-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352879

Frequently Asked Questions

What is the IUPAC name of [6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone (CID 109367377) is [6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cc(Nc3ccccc3Cl)nc(C)n2)CC1.
What is the InChIKey of [6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is MQIOQQNLRCZFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O/c1-3-23-8-10-24(11-9-23)18(25)16-12-17(21-13(2)20-16)22-15-7-5-4-6-14(15)19/h4-7,12H,3,8-11H2,1-2H3,(H,20,21,22).
What are the key properties of [6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 359.86 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 109367377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).