6-N-(4-butylphenyl)-4-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine

C20H22FN5 — CID 22540036

IUPAC6-N-(4-butylphenyl)-4-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine
SMILESCCCCc1ccc(Nc2ncnc(Nc3ccccc3F)c2N)cc1
InChIInChI=1S/C20H22FN5/c1-2-3-6-14-9-11-15(12-10-14)25-19-18(22)20(24-13-23-19)26-17-8-5-4-7-16(17)21/h4-5,7-13H,2-3,6,22H2,1H3,(H2,23,24,25,26)
InChIKeyRRVJXIQQEVHCJE-UHFFFAOYSA-N
MW351.43 g/mol
LogP5.03
Rot. Bonds7

About 6-N-(4-butylphenyl)-4-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine

6-N-(4-butylphenyl)-4-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine (PubChem CID 22540036) has the molecular formula C20H22FN5 and a molecular weight of 351.43 g/mol. Its IUPAC name is 6-N-(4-butylphenyl)-4-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(4-butylphenyl)-4-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine
PubChem CID22540036
Molecular FormulaC20H22FN5
Molecular Weight351.43 g/mol
Exact Mass351.19
IUPAC Name6-N-(4-butylphenyl)-4-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine
SMILESCCCCc1ccc(Nc2ncnc(Nc3ccccc3F)c2N)cc1
InChIInChI=1S/C20H22FN5/c1-2-3-6-14-9-11-15(12-10-14)25-19-18(22)20(24-13-23-19)26-17-8-5-4-7-16(17)21/h4-5,7-13H,2-3,6,22H2,1H3,(H2,23,24,25,26)
InChIKeyRRVJXIQQEVHCJE-UHFFFAOYSA-N
XLogP5.03
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.43
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine
CID 22539974
6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 22540135
6-N-(4-butylphenyl)-4-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine
CID 22540062
N'-[5-amino-6-(4-butylanilino)pyrimidin-4-yl]-2-phenylacetohydrazide
CID 22540106
4-N-(4-butylphenyl)-5-methylpyrimidine-4,6-diamine
CID 80780181
6-N-(4-butylphenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478495
6-N-(4-ethylphenyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22544237
6-N-(4-butylphenyl)-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5,6-triamine
CID 22540147
6-N-(4-butylphenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478392
N'-[5-amino-6-(4-butylanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22540107
6-(benzotriazol-1-yl)-4-N-(4-butylphenyl)pyrimidine-4,5-diamine
CID 22540169
6-N-(4-butylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 22540078

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-butylphenyl)-4-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(4-butylphenyl)-4-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine (CID 22540036) is 6-N-(4-butylphenyl)-4-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(4-butylphenyl)-4-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(4-butylphenyl)-4-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine is CCCCc1ccc(Nc2ncnc(Nc3ccccc3F)c2N)cc1.
What is the InChIKey of 6-N-(4-butylphenyl)-4-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine?
The InChIKey is RRVJXIQQEVHCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5/c1-2-3-6-14-9-11-15(12-10-14)25-19-18(22)20(24-13-23-19)26-17-8-5-4-7-16(17)21/h4-5,7-13H,2-3,6,22H2,1H3,(H2,23,24,25,26).
What are the key properties of 6-N-(4-butylphenyl)-4-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine?
6-N-(4-butylphenyl)-4-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine has a molecular weight of 351.43 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-butylphenyl)-4-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22540036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).