4-N-[2-ethyl-4-(trifluoromethyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine

C17H16F3N5O — CID 135353344

IUPAC4-N-[2-ethyl-4-(trifluoromethyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine
SMILESCCc1cc(C(F)(F)F)ccc1N(Cc1cocn1)c1ccnc(N)n1
InChIInChI=1S/C17H16F3N5O/c1-2-11-7-12(17(18,19)20)3-4-14(11)25(8-13-9-26-10-23-13)15-5-6-22-16(21)24-15/h3-7,9-10H,2,8H2,1H3,(H2,21,22,24)
InChIKeySUXWUUVXZVXCSP-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.97
Rot. Bonds5

About 4-N-[2-ethyl-4-(trifluoromethyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine

4-N-[2-ethyl-4-(trifluoromethyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 135353344) has the molecular formula C17H16F3N5O and a molecular weight of 363.34 g/mol. Its IUPAC name is 4-N-[2-ethyl-4-(trifluoromethyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-ethyl-4-(trifluoromethyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine
PubChem CID135353344
Molecular FormulaC17H16F3N5O
Molecular Weight363.34 g/mol
Exact Mass363.13
IUPAC Name4-N-[2-ethyl-4-(trifluoromethyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine
SMILESCCc1cc(C(F)(F)F)ccc1N(Cc1cocn1)c1ccnc(N)n1
InChIInChI=1S/C17H16F3N5O/c1-2-11-7-12(17(18,19)20)3-4-14(11)25(8-13-9-26-10-23-13)15-5-6-22-16(21)24-15/h3-7,9-10H,2,8H2,1H3,(H2,21,22,24)
InChIKeySUXWUUVXZVXCSP-UHFFFAOYSA-N
XLogP3.97
TPSA81.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-ethyl-4-(trifluoromethyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-ethyl-4-(trifluoromethyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine (CID 135353344) is 4-N-[2-ethyl-4-(trifluoromethyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-ethyl-4-(trifluoromethyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-ethyl-4-(trifluoromethyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine is CCc1cc(C(F)(F)F)ccc1N(Cc1cocn1)c1ccnc(N)n1.
What is the InChIKey of 4-N-[2-ethyl-4-(trifluoromethyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is SUXWUUVXZVXCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O/c1-2-11-7-12(17(18,19)20)3-4-14(11)25(8-13-9-26-10-23-13)15-5-6-22-16(21)24-15/h3-7,9-10H,2,8H2,1H3,(H2,21,22,24).
What are the key properties of 4-N-[2-ethyl-4-(trifluoromethyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine?
4-N-[2-ethyl-4-(trifluoromethyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 363.34 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-ethyl-4-(trifluoromethyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 135353344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).