2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid

C25H29ClN6O3 — CID 87379801

IUPAC2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid
SMILESCCNc1nc(Cl)nc(NC(C)(C)C)n1.O=C(O)C1=NOC(c2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C16H13NO3.C9H16ClN5/c18-15(19)14-11-16(20-17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h1-10H,11H2,(H,18,19);5H2,1-4H3,(H2,11,12,13,14,15)
InChIKeyJMJOVBAYBPLUQH-UHFFFAOYSA-N
MW497.00 g/mol
LogP4.96
Rot. Bonds6

About 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid

2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid (PubChem CID 87379801) has the molecular formula C25H29ClN6O3 and a molecular weight of 497.00 g/mol. Its IUPAC name is 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid
PubChem CID87379801
Molecular FormulaC25H29ClN6O3
Molecular Weight497.00 g/mol
Exact Mass496.20
IUPAC Name2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid
SMILESCCNc1nc(Cl)nc(NC(C)(C)C)n1.O=C(O)C1=NOC(c2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C16H13NO3.C9H16ClN5/c18-15(19)14-11-16(20-17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h1-10H,11H2,(H,18,19);5H2,1-4H3,(H2,11,12,13,14,15)
InChIKeyJMJOVBAYBPLUQH-UHFFFAOYSA-N
XLogP4.96
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid (CID 87379801) is 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid is CCNc1nc(Cl)nc(NC(C)(C)C)n1.O=C(O)C1=NOC(c2ccccc2)(c2ccccc2)C1.
What is the InChIKey of 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid?
The InChIKey is JMJOVBAYBPLUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3.C9H16ClN5/c18-15(19)14-11-16(20-17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h1-10H,11H2,(H,18,19);5H2,1-4H3,(H2,11,12,13,14,15).
What are the key properties of 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid?
2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid has a molecular weight of 497.00 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 87379801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).