[6-(3-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone

C17H21N5O2 — CID 109345181

IUPAC[6-(3-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cccc(Nc2cc(C(=O)N3CCN(C)CC3)ncn2)c1
InChIInChI=1S/C17H21N5O2/c1-21-6-8-22(9-7-21)17(23)15-11-16(19-12-18-15)20-13-4-3-5-14(10-13)24-2/h3-5,10-12H,6-9H2,1-2H3,(H,18,19,20)
InChIKeyAXYHBFYCLKUMPC-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.62
Rot. Bonds4

About [6-(3-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone

[6-(3-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 109345181) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is [6-(3-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-(3-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID109345181
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name[6-(3-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cccc(Nc2cc(C(=O)N3CCN(C)CC3)ncn2)c1
InChIInChI=1S/C17H21N5O2/c1-21-6-8-22(9-7-21)17(23)15-11-16(19-12-18-15)20-13-4-3-5-14(10-13)24-2/h3-5,10-12H,6-9H2,1-2H3,(H,18,19,20)
InChIKeyAXYHBFYCLKUMPC-UHFFFAOYSA-N
XLogP1.62
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(3-methoxyanilino)pyrimidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109353170
[4-(3-methoxyanilino)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109208164
3-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 109345240
methyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109345200
[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345219
6-(3-methoxyanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355832
[6-(2,3-dimethylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345153
methyl 3-[[6-(4-formylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109345821
N-[3-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 109355648
3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193145
[6-(4-chloro-2,5-dimethoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345235
[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341750

Frequently Asked Questions

What is the IUPAC name of [6-(3-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [6-(3-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 109345181) is [6-(3-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-(3-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [6-(3-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone is COc1cccc(Nc2cc(C(=O)N3CCN(C)CC3)ncn2)c1.
What is the InChIKey of [6-(3-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is AXYHBFYCLKUMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-21-6-8-22(9-7-21)17(23)15-11-16(19-12-18-15)20-13-4-3-5-14(10-13)24-2/h3-5,10-12H,6-9H2,1-2H3,(H,18,19,20).
What are the key properties of [6-(3-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[6-(3-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 327.39 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 109345181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).