6-(4-bromophenoxy)-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine

C17H14BrFN4O — CID 19153838

IUPAC6-(4-bromophenoxy)-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine
SMILESNc1c(NCc2ccc(F)cc2)ncnc1Oc1ccc(Br)cc1
InChIInChI=1S/C17H14BrFN4O/c18-12-3-7-14(8-4-12)24-17-15(20)16(22-10-23-17)21-9-11-1-5-13(19)6-2-11/h1-8,10H,9,20H2,(H,21,22,23)
InChIKeyCUBURLWWDMDPJN-UHFFFAOYSA-N
MW389.23 g/mol
LogP4.36
Rot. Bonds5

About 6-(4-bromophenoxy)-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine

6-(4-bromophenoxy)-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine (PubChem CID 19153838) has the molecular formula C17H14BrFN4O and a molecular weight of 389.23 g/mol. Its IUPAC name is 6-(4-bromophenoxy)-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(4-bromophenoxy)-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine
PubChem CID19153838
Molecular FormulaC17H14BrFN4O
Molecular Weight389.23 g/mol
Exact Mass388.03
IUPAC Name6-(4-bromophenoxy)-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine
SMILESNc1c(NCc2ccc(F)cc2)ncnc1Oc1ccc(Br)cc1
InChIInChI=1S/C17H14BrFN4O/c18-12-3-7-14(8-4-12)24-17-15(20)16(22-10-23-17)21-9-11-1-5-13(19)6-2-11/h1-8,10H,9,20H2,(H,21,22,23)
InChIKeyCUBURLWWDMDPJN-UHFFFAOYSA-N
XLogP4.36
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(4-bromophenoxy)-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine 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 6-(4-bromophenoxy)-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-(4-bromophenoxy)-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine (CID 19153838) is 6-(4-bromophenoxy)-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(4-bromophenoxy)-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-(4-bromophenoxy)-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine is Nc1c(NCc2ccc(F)cc2)ncnc1Oc1ccc(Br)cc1.
What is the InChIKey of 6-(4-bromophenoxy)-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine?
The InChIKey is CUBURLWWDMDPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN4O/c18-12-3-7-14(8-4-12)24-17-15(20)16(22-10-23-17)21-9-11-1-5-13(19)6-2-11/h1-8,10H,9,20H2,(H,21,22,23).
What are the key properties of 6-(4-bromophenoxy)-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine?
6-(4-bromophenoxy)-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine has a molecular weight of 389.23 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenoxy)-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 19153838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).