4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide

C28H44N6O3 — CID 45488747

IUPAC4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CCNc2nc(NCCCN3CCCCC3C)ncc2C(=O)NCC(C)C)cc1OC
InChIInChI=1S/C28H44N6O3/c1-20(2)18-31-27(35)23-19-32-28(30-13-8-16-34-15-7-6-9-21(34)3)33-26(23)29-14-12-22-10-11-24(36-4)25(17-22)37-5/h10-11,17,19-21H,6-9,12-16,18H2,1-5H3,(H,31,35)(H2,29,30,32,33)
InChIKeyHRDOUHHUUHIPMK-UHFFFAOYSA-N
MW512.70 g/mol
LogP4.21
Rot. Bonds14

About 4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide

4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide (PubChem CID 45488747) has the molecular formula C28H44N6O3 and a molecular weight of 512.70 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
PubChem CID45488747
Molecular FormulaC28H44N6O3
Molecular Weight512.70 g/mol
Exact Mass512.35
IUPAC Name4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CCNc2nc(NCCCN3CCCCC3C)ncc2C(=O)NCC(C)C)cc1OC
InChIInChI=1S/C28H44N6O3/c1-20(2)18-31-27(35)23-19-32-28(30-13-8-16-34-15-7-6-9-21(34)3)33-26(23)29-14-12-22-10-11-24(36-4)25(17-22)37-5/h10-11,17,19-21H,6-9,12-16,18H2,1-5H3,(H,31,35)(H2,29,30,32,33)
InChIKeyHRDOUHHUUHIPMK-UHFFFAOYSA-N
XLogP4.21
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-cyano-4-(cyclohexylamino)-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
CID 16108888
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
CID 16108890
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
CID 16108891
2-cyano-4-(cyclohexylamino)-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
CID 16108901
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-(2-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}ethyl)pyrimidine-5-carboxamide
CID 16108905
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-(2-{3-[2-(1H-imidazol-1-yl)ethoxy]-4-methoxyphenyl}ethyl)pyrimidine-5-carboxamide
CID 16108895
1-[4-[4-Amino-5-(2-methoxybenzoyl)pyrimidin-2-ylamino]-piperidin-1-yl]ethanone
CID 9999155
4-({4-amino-5-[(2-methoxyphenyl)carbonyl]pyrimidin-2-yl}amino)-N-ethylpiperidine-1-carboxamide
CID 10023782
1-[4-({4-Amino-5-[(2-methoxyphenyl)carbonyl]pyrimidin-2-yl}amino)piperidin-1-yl]butan-1-one
CID 10069391
4-(Cyclopentylamino)-2-[(2-Methoxybenzyl)amino]-N-[3-(2-Oxopyrrolidin-1-Yl)propyl]pyrimidine-5-Carboxamide
CID 70789756
(4aS,8aR)-2-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 155517261
(4aS,8aR)-2-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 155543093

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide (CID 45488747) is 4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide is COc1ccc(CCNc2nc(NCCCN3CCCCC3C)ncc2C(=O)NCC(C)C)cc1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The InChIKey is HRDOUHHUUHIPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6O3/c1-20(2)18-31-27(35)23-19-32-28(30-13-8-16-34-15-7-6-9-21(34)3)33-26(23)29-14-12-22-10-11-24(36-4)25(17-22)37-5/h10-11,17,19-21H,6-9,12-16,18H2,1-5H3,(H,31,35)(H2,29,30,32,33).
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide?
4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide has a molecular weight of 512.70 g/mol, XLogP of 4.21, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 45488747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).