Skip to content

2,4-diamino-6-[2-(butan-2-yloxymethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile

C16H18FN5O — CID 169396782

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2,4-diamino-6-[2-(butan-2-yloxymethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile
SMILESCCC(C)OCc1cc(F)ccc1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C16H18FN5O/c1-3-9(2)23-8-10-6-11(17)4-5-12(10)14-13(7-18)15(19)22-16(20)21-14/h4-6,9H,3,8H2,1-2H3,(H4,19,20,21,22)
InChIKeyVEHRARGHGSVYEM-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.63
Rot. Bonds5

About 2,4-diamino-6-[2-(butan-2-yloxymethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[2-(butan-2-yloxymethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile (PubChem CID 169396782) has the molecular formula C16H18FN5O and a molecular weight of 315.35 g/mol. Its IUPAC name is 2,4-diamino-6-[2-(butan-2-yloxymethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[2-(butan-2-yloxymethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile
PubChem CID169396782
Molecular FormulaC16H18FN5O
Molecular Weight315.35 g/mol
Exact Mass315.15
IUPAC Name2,4-diamino-6-[2-(butan-2-yloxymethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile
SMILESCCC(C)OCc1cc(F)ccc1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C16H18FN5O/c1-3-9(2)23-8-10-6-11(17)4-5-12(10)14-13(7-18)15(19)22-16(20)21-14/h4-6,9H,3,8H2,1-2H3,(H4,19,20,21,22)
InChIKeyVEHRARGHGSVYEM-UHFFFAOYSA-N
XLogP2.63
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,4-diamino-6-[2-(butan-2-yloxymethyl)-4-fluorophenyl]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

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[2-(butan-2-yloxymethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[2-(butan-2-yloxymethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile (CID 169396782) is 2,4-diamino-6-[2-(butan-2-yloxymethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[2-(butan-2-yloxymethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[2-(butan-2-yloxymethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile is CCC(C)OCc1cc(F)ccc1-c1nc(N)nc(N)c1C#N.
What is the InChIKey of 2,4-diamino-6-[2-(butan-2-yloxymethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile?
The InChIKey is VEHRARGHGSVYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O/c1-3-9(2)23-8-10-6-11(17)4-5-12(10)14-13(7-18)15(19)22-16(20)21-14/h4-6,9H,3,8H2,1-2H3,(H4,19,20,21,22).
What are the key properties of 2,4-diamino-6-[2-(butan-2-yloxymethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[2-(butan-2-yloxymethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile has a molecular weight of 315.35 g/mol, XLogP of 2.63, 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-[2-(butan-2-yloxymethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.