5-[2-[(3-amino-5-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methoxybenzonitrile

C20H18N4O2 — CID 148647912

IUPAC5-[2-[(3-amino-5-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methoxybenzonitrile
SMILESCOc1cc(N)cc(Cc2nccc(-c3ccc(OC)c(C#N)c3)n2)c1
InChIInChI=1S/C20H18N4O2/c1-25-17-8-13(7-16(22)11-17)9-20-23-6-5-18(24-20)14-3-4-19(26-2)15(10-14)12-21/h3-8,10-11H,9,22H2,1-2H3
InChIKeyNLIIMUSOTVPVHY-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.21
Rot. Bonds5

About 5-[2-[(3-amino-5-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methoxybenzonitrile

5-[2-[(3-amino-5-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methoxybenzonitrile (PubChem CID 148647912) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 5-[2-[(3-amino-5-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[2-[(3-amino-5-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methoxybenzonitrile
PubChem CID148647912
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name5-[2-[(3-amino-5-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methoxybenzonitrile
SMILESCOc1cc(N)cc(Cc2nccc(-c3ccc(OC)c(C#N)c3)n2)c1
InChIInChI=1S/C20H18N4O2/c1-25-17-8-13(7-16(22)11-17)9-20-23-6-5-18(24-20)14-3-4-19(26-2)15(10-14)12-21/h3-8,10-11H,9,22H2,1-2H3
InChIKeyNLIIMUSOTVPVHY-UHFFFAOYSA-N
XLogP3.21
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-[(3-amino-5-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methoxybenzonitrile 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

2-methoxy-5-[2-[(5-methoxy-2-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile
CID 146694832
2-methoxy-5-[2-[[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 157452609
2-methoxy-5-[2-[[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 153135904
N-(2-aminoethyl)-4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxybenzenesulfonamide
CID 160790571
2-[4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxy-N-methylanilino]-N,N-dimethylacetamide
CID 158363317
2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 157485501
5-[2-[[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-methoxybenzonitrile
CID 161067864
2-methoxy-5-(4-methoxyphenyl)benzonitrile
CID 59113876
1-[4-[[4-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-methylmethanesulfonamide
CID 162152538
5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile
CID 149471517
5-(2-aminopyrimidin-4-yl)-2-(cyclohexylmethoxy)benzonitrile
CID 71520896
1-[3-[2-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]phenyl]ethanone
CID 147570316

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3-amino-5-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methoxybenzonitrile?
The IUPAC name of 5-[2-[(3-amino-5-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methoxybenzonitrile (CID 148647912) is 5-[2-[(3-amino-5-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[2-[(3-amino-5-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[2-[(3-amino-5-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methoxybenzonitrile is COc1cc(N)cc(Cc2nccc(-c3ccc(OC)c(C#N)c3)n2)c1.
What is the InChIKey of 5-[2-[(3-amino-5-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methoxybenzonitrile?
The InChIKey is NLIIMUSOTVPVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-25-17-8-13(7-16(22)11-17)9-20-23-6-5-18(24-20)14-3-4-19(26-2)15(10-14)12-21/h3-8,10-11H,9,22H2,1-2H3.
What are the key properties of 5-[2-[(3-amino-5-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methoxybenzonitrile?
5-[2-[(3-amino-5-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methoxybenzonitrile has a molecular weight of 346.39 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3-amino-5-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methoxybenzonitrile is sourced from PubChem (CID 148647912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).