4-N-[(2-methoxyphenyl)methyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidine-2,4-diamine

C21H21F3N4O — CID 44528414

IUPAC4-N-[(2-methoxyphenyl)methyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidine-2,4-diamine
SMILESCOc1ccccc1CNc1ccnc(NCCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H21F3N4O/c1-29-18-8-3-2-6-16(18)14-27-19-10-12-26-20(28-19)25-11-9-15-5-4-7-17(13-15)21(22,23)24/h2-8,10,12-13H,9,11,14H2,1H3,(H2,25,26,27,28)
InChIKeyFLIWCXWAPLPFRK-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.77
Rot. Bonds8

About 4-N-[(2-methoxyphenyl)methyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidine-2,4-diamine

4-N-[(2-methoxyphenyl)methyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidine-2,4-diamine (PubChem CID 44528414) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is 4-N-[(2-methoxyphenyl)methyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(2-methoxyphenyl)methyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidine-2,4-diamine
PubChem CID44528414
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name4-N-[(2-methoxyphenyl)methyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidine-2,4-diamine
SMILESCOc1ccccc1CNc1ccnc(NCCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H21F3N4O/c1-29-18-8-3-2-6-16(18)14-27-19-10-12-26-20(28-19)25-11-9-15-5-4-7-17(13-15)21(22,23)24/h2-8,10,12-13H,9,11,14H2,1H3,(H2,25,26,27,28)
InChIKeyFLIWCXWAPLPFRK-UHFFFAOYSA-N
XLogP4.77
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-methoxyphenyl)methyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(2-methoxyphenyl)methyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidine-2,4-diamine (CID 44528414) is 4-N-[(2-methoxyphenyl)methyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(2-methoxyphenyl)methyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(2-methoxyphenyl)methyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidine-2,4-diamine is COc1ccccc1CNc1ccnc(NCCc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-N-[(2-methoxyphenyl)methyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidine-2,4-diamine?
The InChIKey is FLIWCXWAPLPFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-29-18-8-3-2-6-16(18)14-27-19-10-12-26-20(28-19)25-11-9-15-5-4-7-17(13-15)21(22,23)24/h2-8,10,12-13H,9,11,14H2,1H3,(H2,25,26,27,28).
What are the key properties of 4-N-[(2-methoxyphenyl)methyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidine-2,4-diamine?
4-N-[(2-methoxyphenyl)methyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidine-2,4-diamine has a molecular weight of 402.42 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-methoxyphenyl)methyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 44528414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).