5-butyl-6-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

C21H28F3N5O2 — CID 70992525

IUPAC5-butyl-6-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILESCCCCc1c(NCCN2CCOCC2)ncnc1Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H28F3N5O2/c1-2-3-4-18-19(25-9-10-29-11-13-30-14-12-29)26-15-27-20(18)28-16-5-7-17(8-6-16)31-21(22,23)24/h5-8,15H,2-4,9-14H2,1H3,(H2,25,26,27,28)
InChIKeySFOKLHSEUQDTJT-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.21
Rot. Bonds10

About 5-butyl-6-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

5-butyl-6-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (PubChem CID 70992525) has the molecular formula C21H28F3N5O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 5-butyl-6-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-butyl-6-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
PubChem CID70992525
Molecular FormulaC21H28F3N5O2
Molecular Weight439.48 g/mol
Exact Mass439.22
IUPAC Name5-butyl-6-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILESCCCCc1c(NCCN2CCOCC2)ncnc1Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H28F3N5O2/c1-2-3-4-18-19(25-9-10-29-11-13-30-14-12-29)26-15-27-20(18)28-16-5-7-17(8-6-16)31-21(22,23)24/h5-8,15H,2-4,9-14H2,1H3,(H2,25,26,27,28)
InChIKeySFOKLHSEUQDTJT-UHFFFAOYSA-N
XLogP4.21
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-butyl-6-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine with MolForge

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Related Compounds

4-N-(4-butoxyphenyl)-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
CID 19143093
4-N-(4-butylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 23478586
4-N-(4-methylphenyl)-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
CID 19148640
6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 22540135
6-N-(3-morpholin-4-ylpropyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19143972
6-N-(2-morpholin-4-ylethyl)-2-phenyl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 59982998
6-N-(2-morpholin-4-ylethyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine
CID 19134737
6-N-(3-morpholin-4-ylpropyl)-4-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19143987
4-N-(3,5-dimethylphenyl)-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
CID 22541072
4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22533352
5-methyl-4-N-(2-morpholin-4-ylethyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 117092137
1-(2-morpholin-4-ylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]propan-2-yl]urea
CID 167980023

Frequently Asked Questions

What is the IUPAC name of 5-butyl-6-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-butyl-6-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (CID 70992525) is 5-butyl-6-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-butyl-6-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-butyl-6-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is CCCCc1c(NCCN2CCOCC2)ncnc1Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-butyl-6-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The InChIKey is SFOKLHSEUQDTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O2/c1-2-3-4-18-19(25-9-10-29-11-13-30-14-12-29)26-15-27-20(18)28-16-5-7-17(8-6-16)31-21(22,23)24/h5-8,15H,2-4,9-14H2,1H3,(H2,25,26,27,28).
What are the key properties of 5-butyl-6-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
5-butyl-6-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine has a molecular weight of 439.48 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 70992525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).