2-(3-methylbutylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide

C27H34N4O5 — CID 25218699

IUPAC2-(3-methylbutylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1cc(-c2nc(NCCC(C)C)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C27H34N4O5/c1-18(2)11-12-29-27-30-17-21(26(32)28-13-14-36-20-9-7-6-8-10-20)24(31-27)19-15-22(33-3)25(35-5)23(16-19)34-4/h6-10,15-18H,11-14H2,1-5H3,(H,28,32)(H,29,30,31)
InChIKeyBFECPQYSONNCEZ-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.44
Rot. Bonds13

About 2-(3-methylbutylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide

2-(3-methylbutylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (PubChem CID 25218699) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-(3-methylbutylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-methylbutylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
PubChem CID25218699
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Name2-(3-methylbutylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1cc(-c2nc(NCCC(C)C)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C27H34N4O5/c1-18(2)11-12-29-27-30-17-21(26(32)28-13-14-36-20-9-7-6-8-10-20)24(31-27)19-15-22(33-3)25(35-5)23(16-19)34-4/h6-10,15-18H,11-14H2,1-5H3,(H,28,32)(H,29,30,31)
InChIKeyBFECPQYSONNCEZ-UHFFFAOYSA-N
XLogP4.44
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-((3-acrylamido-4-methylphenyl)amino)-N-(2-methyl-5-(3,4,5-trimethoxybenzamido)phenyl)-4-(methylamino)pyrimidine-5-carboxamide
CID 122633900
2-{[(3-chlorophenyl)methyl]amino}-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 11307362
CaSR antagonist 18c
CID 11410354
2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 25218698
6-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
CID 25218732
2-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 11478504
2-(benzylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 25218700
2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 25218701
2-{[(3-methoxyphenyl)methyl]amino}-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 25218705
2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 25218706
N-(2-phenoxyethyl)-2-[(2-phenylethyl)amino]-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 25218709
2-{[2-(2-methoxyphenyl)ethyl]amino}-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 25218711

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-methylbutylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (CID 25218699) is 2-(3-methylbutylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-methylbutylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-methylbutylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is COc1cc(-c2nc(NCCC(C)C)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-(3-methylbutylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The InChIKey is BFECPQYSONNCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-18(2)11-12-29-27-30-17-21(26(32)28-13-14-36-20-9-7-6-8-10-20)24(31-27)19-15-22(33-3)25(35-5)23(16-19)34-4/h6-10,15-18H,11-14H2,1-5H3,(H,28,32)(H,29,30,31).
What are the key properties of 2-(3-methylbutylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
2-(3-methylbutylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide has a molecular weight of 494.59 g/mol, XLogP of 4.44, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 25218699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).