[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone

C18H22N4O3 — CID 109341750

IUPAC[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(Nc2cc(C(=O)N3CCCCC3)ncn2)cc1OC
InChIInChI=1S/C18H22N4O3/c1-24-15-7-6-13(10-16(15)25-2)21-17-11-14(19-12-20-17)18(23)22-8-4-3-5-9-22/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,19,20,21)
InChIKeyYHVDCFSYLGPKGI-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.86
Rot. Bonds5

About [6-(3,4-dimethoxyanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone

[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone (PubChem CID 109341750) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is [6-(3,4-dimethoxyanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
PubChem CID109341750
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(Nc2cc(C(=O)N3CCCCC3)ncn2)cc1OC
InChIInChI=1S/C18H22N4O3/c1-24-15-7-6-13(10-16(15)25-2)21-17-11-14(19-12-20-17)18(23)22-8-4-3-5-9-22/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,19,20,21)
InChIKeyYHVDCFSYLGPKGI-UHFFFAOYSA-N
XLogP2.86
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109354998
azepan-1-yl-[6-(3,4-difluoroanilino)pyrimidin-4-yl]methanone
CID 109355695
3,4-dihydro-2H-quinolin-1-yl-[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]methanone
CID 109356729
N-[3-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 109355648
N-cyclopentyl-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109341510
[6-(4-propan-2-yloxyanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109341134
[6-(3,5-dichloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341792
[6-(3-chloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341728
[6-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341775
[2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250030
[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321853
4-N-(3,4-dimethoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112866539

Frequently Asked Questions

What is the IUPAC name of [6-(3,4-dimethoxyanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [6-(3,4-dimethoxyanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone (CID 109341750) is [6-(3,4-dimethoxyanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [6-(3,4-dimethoxyanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [6-(3,4-dimethoxyanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone is COc1ccc(Nc2cc(C(=O)N3CCCCC3)ncn2)cc1OC.
What is the InChIKey of [6-(3,4-dimethoxyanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone?
The InChIKey is YHVDCFSYLGPKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-24-15-7-6-13(10-16(15)25-2)21-17-11-14(19-12-20-17)18(23)22-8-4-3-5-9-22/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,19,20,21).
What are the key properties of [6-(3,4-dimethoxyanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone?
[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone has a molecular weight of 342.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,4-dimethoxyanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 109341750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).