2,4-diamino-6-[3-fluoro-4-(propoxymethyl)phenyl]pyrimidine-5-carbonitrile

C15H16FN5O — CID 169396618

IUPAC2,4-diamino-6-[3-fluoro-4-(propoxymethyl)phenyl]pyrimidine-5-carbonitrile
SMILESCCCOCc1ccc(-c2nc(N)nc(N)c2C#N)cc1F
InChIInChI=1S/C15H16FN5O/c1-2-5-22-8-10-4-3-9(6-12(10)16)13-11(7-17)14(18)21-15(19)20-13/h3-4,6H,2,5,8H2,1H3,(H4,18,19,20,21)
InChIKeyLWYGUSSACNSHCQ-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.25
Rot. Bonds5

About 2,4-diamino-6-[3-fluoro-4-(propoxymethyl)phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[3-fluoro-4-(propoxymethyl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 169396618) has the molecular formula C15H16FN5O and a molecular weight of 301.33 g/mol. Its IUPAC name is 2,4-diamino-6-[3-fluoro-4-(propoxymethyl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[3-fluoro-4-(propoxymethyl)phenyl]pyrimidine-5-carbonitrile
PubChem CID169396618
Molecular FormulaC15H16FN5O
Molecular Weight301.33 g/mol
Exact Mass301.13
IUPAC Name2,4-diamino-6-[3-fluoro-4-(propoxymethyl)phenyl]pyrimidine-5-carbonitrile
SMILESCCCOCc1ccc(-c2nc(N)nc(N)c2C#N)cc1F
InChIInChI=1S/C15H16FN5O/c1-2-5-22-8-10-4-3-9(6-12(10)16)13-11(7-17)14(18)21-15(19)20-13/h3-4,6H,2,5,8H2,1H3,(H4,18,19,20,21)
InChIKeyLWYGUSSACNSHCQ-UHFFFAOYSA-N
XLogP2.25
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,4-diamino-6-[3-fluoro-4-(propoxymethyl)phenyl]pyrimidine-5-carbonitrile 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

2,4-diamino-6-[3-(bromomethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile
CID 169398795
2,4-diamino-6-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397178
2,4-diamino-6-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile
CID 169396631
2,4-diamino-6-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-5-carbonitrile
CID 169398695
2,4-diamino-6-(4-butoxy-3-methylphenyl)pyrimidine-5-carbonitrile
CID 169396506
2,4-diamino-6-[2-(pentoxymethyl)phenyl]pyrimidine-5-carbonitrile
CID 169396591
2,4-diamino-6-[4-[(2,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396479
2,4-diamino-6-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397752
2,4-diamino-6-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396730
2,4-diamino-6-(4-hexoxyphenyl)pyrimidine-5-carbonitrile
CID 169396287
2,4-diamino-6-(3-ethoxy-4-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396033
2,4-diamino-6-(3-fluoro-4,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398230

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[3-fluoro-4-(propoxymethyl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[3-fluoro-4-(propoxymethyl)phenyl]pyrimidine-5-carbonitrile (CID 169396618) is 2,4-diamino-6-[3-fluoro-4-(propoxymethyl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[3-fluoro-4-(propoxymethyl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[3-fluoro-4-(propoxymethyl)phenyl]pyrimidine-5-carbonitrile is CCCOCc1ccc(-c2nc(N)nc(N)c2C#N)cc1F.
What is the InChIKey of 2,4-diamino-6-[3-fluoro-4-(propoxymethyl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is LWYGUSSACNSHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O/c1-2-5-22-8-10-4-3-9(6-12(10)16)13-11(7-17)14(18)21-15(19)20-13/h3-4,6H,2,5,8H2,1H3,(H4,18,19,20,21).
What are the key properties of 2,4-diamino-6-[3-fluoro-4-(propoxymethyl)phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[3-fluoro-4-(propoxymethyl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 301.33 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[3-fluoro-4-(propoxymethyl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).