4-(4-methoxyphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile

C20H26N4O2 — CID 135434906

IUPAC4-(4-methoxyphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCCCCCCNc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C20H26N4O2/c1-3-4-5-6-7-8-13-22-20-23-18(17(14-21)19(25)24-20)15-9-11-16(26-2)12-10-15/h9-12H,3-8,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyMWAPYMQIRLITQN-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.09
Rot. Bonds10

About 4-(4-methoxyphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile

4-(4-methoxyphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135434906) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135434906
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name4-(4-methoxyphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCCCCCCNc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C20H26N4O2/c1-3-4-5-6-7-8-13-22-20-23-18(17(14-21)19(25)24-20)15-9-11-16(26-2)12-10-15/h9-12H,3-8,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyMWAPYMQIRLITQN-UHFFFAOYSA-N
XLogP4.09
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

US10023543, Example 2
CID 118483199
4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one
CID 135981189
2-amino-4-[3-cyano-4-(2-methylpropoxy)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136245104
6-(4-Methoxyphenyl)-2-(4-methylpiperidin-1-yl)-4-oxo-1,4-dihydropyrimidine-5-carbonitrile
CID 135476887
4-Hydroxy-6-(4-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carbonitrile
CID 135448857
2-Amino-6-(4-methoxyphenyl)pyrimidin-4-ol
CID 135648979
4-Hydroxy-6-(4-methoxyphenyl)-2-morpholino-pyrimidine-5-carbonitrile
CID 135434911
2-(benzylamino)-6-(4-methoxyphenyl)pyrimidin-4(3H)-one
CID 135414572
2-amino-6-[2-(4-methoxyphenyl)ethylamino]-1H-pyrimidin-4-one
CID 135476459
5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile
CID 136216653
2-amino-4-[4-(2-methylpropoxy)phenyl]-1H-pyrimidin-6-one
CID 136216668
5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-methoxybenzonitrile
CID 136235504

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135434906) is 4-(4-methoxyphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile is CCCCCCCCNc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is MWAPYMQIRLITQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-3-4-5-6-7-8-13-22-20-23-18(17(14-21)19(25)24-20)15-9-11-16(26-2)12-10-15/h9-12H,3-8,13H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 4-(4-methoxyphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(4-methoxyphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 354.45 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).