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

C24H27ClN6O3 — CID 87379790

IUPAC6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid
SMILESCCNc1nc(Cl)nc(NC(C)C)n1.O=C(O)C1=NOC(c2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C16H13NO3.C8H14ClN5/c18-15(19)14-11-16(20-17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h1-10H,11H2,(H,18,19);5H,4H2,1-3H3,(H2,10,11,12,13,14)
InChIKeyYLDSRKLRAOWHTH-UHFFFAOYSA-N
MW482.97 g/mol
LogP4.57
Rot. Bonds7

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

6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid (PubChem CID 87379790) has the molecular formula C24H27ClN6O3 and a molecular weight of 482.97 g/mol. Its IUPAC name is 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid
PubChem CID87379790
Molecular FormulaC24H27ClN6O3
Molecular Weight482.97 g/mol
Exact Mass482.18
IUPAC Name6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid
SMILESCCNc1nc(Cl)nc(NC(C)C)n1.O=C(O)C1=NOC(c2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C16H13NO3.C8H14ClN5/c18-15(19)14-11-16(20-17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h1-10H,11H2,(H,18,19);5H,4H2,1-3H3,(H2,10,11,12,13,14)
InChIKeyYLDSRKLRAOWHTH-UHFFFAOYSA-N
XLogP4.57
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid (CID 87379790) is 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid is CCNc1nc(Cl)nc(NC(C)C)n1.O=C(O)C1=NOC(c2ccccc2)(c2ccccc2)C1.
What is the InChIKey of 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid?
The InChIKey is YLDSRKLRAOWHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3.C8H14ClN5/c18-15(19)14-11-16(20-17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h1-10H,11H2,(H,18,19);5H,4H2,1-3H3,(H2,10,11,12,13,14).
What are the key properties of 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid?
6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid has a molecular weight of 482.97 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 87379790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).