methyl 3-(cyclopropylmethyl)-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate

C24H28N4O2 — CID 135998825

IUPACmethyl 3-(cyclopropylmethyl)-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(CC2CC2)/C(=N/CCc2cccnc2)NC1c1ccccc1
InChIInChI=1S/C24H28N4O2/c1-17-21(23(29)30-2)22(20-8-4-3-5-9-20)27-24(28(17)16-19-10-11-19)26-14-12-18-7-6-13-25-15-18/h3-9,13,15,19,22H,10-12,14,16H2,1-2H3,(H,26,27)
InChIKeyDAHSQXFUIHYXGZ-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.48
Rot. Bonds7

About methyl 3-(cyclopropylmethyl)-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate

methyl 3-(cyclopropylmethyl)-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 135998825) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is methyl 3-(cyclopropylmethyl)-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyclopropylmethyl)-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID135998825
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Namemethyl 3-(cyclopropylmethyl)-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(CC2CC2)/C(=N/CCc2cccnc2)NC1c1ccccc1
InChIInChI=1S/C24H28N4O2/c1-17-21(23(29)30-2)22(20-8-4-3-5-9-20)27-24(28(17)16-19-10-11-19)26-14-12-18-7-6-13-25-15-18/h3-9,13,15,19,22H,10-12,14,16H2,1-2H3,(H,26,27)
InChIKeyDAHSQXFUIHYXGZ-UHFFFAOYSA-N
XLogP3.48
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 3-(cyclopropylmethyl)-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-ethyl-4-methyl-2-oxo-6-pyridin-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 2917533
methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate
CID 135693580
methyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-prop-2-enylimino-1,6-dihydropyrimidine-5-carboxylate
CID 135925270
methyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 56588733
ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876075
ethyl (6S)-3,4-dimethyl-2-oxo-6-pyridin-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 40553101
methyl 6-(4-benzoyloxyphenyl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 5245271
methyl 3-ethyl-6-(3-fluorophenyl)-4-methyl-2-[[3-(trifluoromethyl)phenyl]methylimino]-1,6-dihydropyrimidine-5-carboxylate
CID 135998811
methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104
methyl 5-(2-pyridin-3-ylethyl)pyrimidine-2-carboxylate
CID 162753381
ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 51963139
ethyl 4-(3-pyridin-3-ylpropanoylamino)piperidine-1-carboxylate
CID 31369357

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclopropylmethyl)-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-(cyclopropylmethyl)-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate (CID 135998825) is methyl 3-(cyclopropylmethyl)-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-(cyclopropylmethyl)-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-(cyclopropylmethyl)-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(CC2CC2)/C(=N/CCc2cccnc2)NC1c1ccccc1.
What is the InChIKey of methyl 3-(cyclopropylmethyl)-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is DAHSQXFUIHYXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-17-21(23(29)30-2)22(20-8-4-3-5-9-20)27-24(28(17)16-19-10-11-19)26-14-12-18-7-6-13-25-15-18/h3-9,13,15,19,22H,10-12,14,16H2,1-2H3,(H,26,27).
What are the key properties of methyl 3-(cyclopropylmethyl)-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate?
methyl 3-(cyclopropylmethyl)-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclopropylmethyl)-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135998825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).