4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide

C26H40N6O3 — CID 45488201

IUPAC4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
SMILESCOc1ccc(CCNc2nc(NCCCN3CCCC3)ncc2C(=O)NCC(C)C)cc1OC
InChIInChI=1S/C26H40N6O3/c1-19(2)17-29-25(33)21-18-30-26(28-11-7-15-32-13-5-6-14-32)31-24(21)27-12-10-20-8-9-22(34-3)23(16-20)35-4/h8-9,16,18-19H,5-7,10-15,17H2,1-4H3,(H,29,33)(H2,27,28,30,31)
InChIKeyRJCJIFQZVVODKZ-UHFFFAOYSA-N
MW484.65 g/mol
LogP3.43
Rot. Bonds14

About 4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide

4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide (PubChem CID 45488201) has the molecular formula C26H40N6O3 and a molecular weight of 484.65 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
PubChem CID45488201
Molecular FormulaC26H40N6O3
Molecular Weight484.65 g/mol
Exact Mass484.32
IUPAC Name4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
SMILESCOc1ccc(CCNc2nc(NCCCN3CCCC3)ncc2C(=O)NCC(C)C)cc1OC
InChIInChI=1S/C26H40N6O3/c1-19(2)17-29-25(33)21-18-30-26(28-11-7-15-32-13-5-6-14-32)31-24(21)27-12-10-20-8-9-22(34-3)23(16-20)35-4/h8-9,16,18-19H,5-7,10-15,17H2,1-4H3,(H,29,33)(H2,27,28,30,31)
InChIKeyRJCJIFQZVVODKZ-UHFFFAOYSA-N
XLogP3.43
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 53.43
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

Diaveridine
CID 21453
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
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-(2-{3-[2-(1H-imidazol-1-yl)ethoxy]phenyl}ethyl)pyrimidine-5-carboxamide
CID 16108906
4-(Cyclopentylamino)-2-[(2-Methoxybenzyl)amino]-N-[3-(2-Oxopyrrolidin-1-Yl)propyl]pyrimidine-5-Carboxamide
CID 70789756
5-[2-(3,4-Dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 516688
5-(3,4-Dimethoxyphenyl)pyrimidin-4-amine
CID 321726
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-
CID 1150890

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide (CID 45488201) is 4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide is COc1ccc(CCNc2nc(NCCCN3CCCC3)ncc2C(=O)NCC(C)C)cc1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
The InChIKey is RJCJIFQZVVODKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6O3/c1-19(2)17-29-25(33)21-18-30-26(28-11-7-15-32-13-5-6-14-32)31-24(21)27-12-10-20-8-9-22(34-3)23(16-20)35-4/h8-9,16,18-19H,5-7,10-15,17H2,1-4H3,(H,29,33)(H2,27,28,30,31).
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide has a molecular weight of 484.65 g/mol, XLogP of 3.43, 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]-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 45488201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).