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

C22H26N4O2 — CID 135616980

IUPACmethyl (6S)-3-ethyl-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N/C1=N/CCc1cccnc1
InChIInChI=1S/C22H26N4O2/c1-4-26-16(2)19(21(27)28-3)20(18-10-6-5-7-11-18)25-22(26)24-14-12-17-9-8-13-23-15-17/h5-11,13,15,20H,4,12,14H2,1-3H3,(H,24,25)/t20-/m0/s1
InChIKeyHLUFKXYNJJNRAK-FQEVSTJZSA-N
MW378.48 g/mol
LogP3.09
Rot. Bonds6

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

methyl (6S)-3-ethyl-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 135616980) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is methyl (6S)-3-ethyl-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-ethyl-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID135616980
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Namemethyl (6S)-3-ethyl-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N/C1=N/CCc1cccnc1
InChIInChI=1S/C22H26N4O2/c1-4-26-16(2)19(21(27)28-3)20(18-10-6-5-7-11-18)25-22(26)24-14-12-17-9-8-13-23-15-17/h5-11,13,15,20H,4,12,14H2,1-3H3,(H,24,25)/t20-/m0/s1
InChIKeyHLUFKXYNJJNRAK-FQEVSTJZSA-N
XLogP3.09
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-ethyl-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-ethyl-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate (CID 135616980) is methyl (6S)-3-ethyl-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-ethyl-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-ethyl-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate is CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N/C1=N/CCc1cccnc1.
What is the InChIKey of methyl (6S)-3-ethyl-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is HLUFKXYNJJNRAK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-4-26-16(2)19(21(27)28-3)20(18-10-6-5-7-11-18)25-22(26)24-14-12-17-9-8-13-23-15-17/h5-11,13,15,20H,4,12,14H2,1-3H3,(H,24,25)/t20-/m0/s1.
What are the key properties of methyl (6S)-3-ethyl-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-ethyl-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 378.48 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-ethyl-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135616980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).