ethyl 2-(cyanoamino)-6-methyl-4-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate

C16H18N4O2 — CID 66495586

IUPACethyl 2-(cyanoamino)-6-methyl-4-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(NC#N)=NC1c1cccc(C)c1
InChIInChI=1S/C16H18N4O2/c1-4-22-15(21)13-11(3)19-16(18-9-17)20-14(13)12-7-5-6-10(2)8-12/h5-8,14H,4H2,1-3H3,(H2,18,19,20)
InChIKeyVSMFULPZBYIXGT-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.90
Rot. Bonds3

About ethyl 2-(cyanoamino)-6-methyl-4-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 2-(cyanoamino)-6-methyl-4-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 66495586) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is ethyl 2-(cyanoamino)-6-methyl-4-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(cyanoamino)-6-methyl-4-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID66495586
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Nameethyl 2-(cyanoamino)-6-methyl-4-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(NC#N)=NC1c1cccc(C)c1
InChIInChI=1S/C16H18N4O2/c1-4-22-15(21)13-11(3)19-16(18-9-17)20-14(13)12-7-5-6-10(2)8-12/h5-8,14H,4H2,1-3H3,(H2,18,19,20)
InChIKeyVSMFULPZBYIXGT-UHFFFAOYSA-N
XLogP1.90
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methoxy-6-methyl-4-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 10731033
3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 4287157
ethyl 2-(4-bromoanilino)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 171053468
ethyl 2-(3-ethoxy-3-oxopropyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 14397949
ethyl 2-(furan-2-yl)-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 25000558
ethyl (3R,4S)-3-cyano-2-(dicyanomethylidene)-6-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate
CID 97037283
5-O-benzyl 3-O-ethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 169451231
ethyl 6-amino-5-cyano-4-(2,4-dimethylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 23852491
ethyl (3R,4S)-4-(4-chlorophenyl)-3-cyano-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1363281
ethyl (3S,4S)-4-(4-chlorophenyl)-3-cyano-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1363284
diethyl 4-(3-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1203062
[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] acetate
CID 169378799

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyanoamino)-6-methyl-4-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(cyanoamino)-6-methyl-4-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate (CID 66495586) is ethyl 2-(cyanoamino)-6-methyl-4-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(cyanoamino)-6-methyl-4-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(cyanoamino)-6-methyl-4-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(NC#N)=NC1c1cccc(C)c1.
What is the InChIKey of ethyl 2-(cyanoamino)-6-methyl-4-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is VSMFULPZBYIXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-4-22-15(21)13-11(3)19-16(18-9-17)20-14(13)12-7-5-6-10(2)8-12/h5-8,14H,4H2,1-3H3,(H2,18,19,20).
What are the key properties of ethyl 2-(cyanoamino)-6-methyl-4-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 2-(cyanoamino)-6-methyl-4-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 298.35 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyanoamino)-6-methyl-4-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 66495586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).