4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine

C15H19FN4 — CID 112882820

IUPAC4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESCCCCNc1ccnc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C15H19FN4/c1-2-3-9-17-14-8-10-18-15(20-14)19-11-12-4-6-13(16)7-5-12/h4-8,10H,2-3,9,11H2,1H3,(H2,17,18,19,20)
InChIKeyDUBKWXUXSKZWCF-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.44
Rot. Bonds7

About 4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine

4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 112882820) has the molecular formula C15H19FN4 and a molecular weight of 274.34 g/mol. Its IUPAC name is 4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
PubChem CID112882820
Molecular FormulaC15H19FN4
Molecular Weight274.34 g/mol
Exact Mass274.16
IUPAC Name4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESCCCCNc1ccnc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C15H19FN4/c1-2-3-9-17-14-8-10-18-15(20-14)19-11-12-4-6-13(16)7-5-12/h4-8,10H,2-3,9,11H2,1H3,(H2,17,18,19,20)
InChIKeyDUBKWXUXSKZWCF-UHFFFAOYSA-N
XLogP3.44
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-butyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112882829
2-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112883014
4-N-benzyl-2-N-butylpyrimidine-2,4-diamine
CID 112883005
2-N-butyl-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112883016
2-N-(4-fluorophenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900364
4-N-[(4-chlorophenyl)methyl]-2-N-pentylpyrimidine-2,4-diamine
CID 112891913
2-N-tert-butyl-4-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891399
N-butyl-2-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide
CID 109296526
2-N-[2-(4-fluorophenyl)ethyl]-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893666
4-N-butyl-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112882830
4-N-[(4-fluorophenyl)methyl]-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882681
2-N-ethyl-4-N-octylpyrimidine-2,4-diamine
CID 113336790

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine (CID 112882820) is 4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine is CCCCNc1ccnc(NCc2ccc(F)cc2)n1.
What is the InChIKey of 4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is DUBKWXUXSKZWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4/c1-2-3-9-17-14-8-10-18-15(20-14)19-11-12-4-6-13(16)7-5-12/h4-8,10H,2-3,9,11H2,1H3,(H2,17,18,19,20).
What are the key properties of 4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine?
4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 274.34 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112882820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).