[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

C21H24N6O4 — CID 18287693

IUPAC[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)CCc2c(C)nc3ncnn3c2C)cc1C
InChIInChI=1S/C21H24N6O4/c1-12-5-6-16(9-13(12)2)25-21(30)26-18(28)10-31-19(29)8-7-17-14(3)24-20-22-11-23-27(20)15(17)4/h5-6,9,11H,7-8,10H2,1-4H3,(H2,25,26,28,30)
InChIKeyBBMLZXOIKFYROV-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.18
Rot. Bonds6

About [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 18287693) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID18287693
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)CCc2c(C)nc3ncnn3c2C)cc1C
InChIInChI=1S/C21H24N6O4/c1-12-5-6-16(9-13(12)2)25-21(30)26-18(28)10-31-19(29)8-7-17-14(3)24-20-22-11-23-27(20)15(17)4/h5-6,9,11H,7-8,10H2,1-4H3,(H2,25,26,28,30)
InChIKeyBBMLZXOIKFYROV-UHFFFAOYSA-N
XLogP2.18
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 4855252
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 55367186
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8632669
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 134028846
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8632671
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8632666
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 55402858
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8818232
N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 4843317
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]propanamide
CID 55886579
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(5-fluoro-2-methylphenyl)propanamide
CID 9404851
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-phenylphenyl)propanamide
CID 9404077

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 18287693) is [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1ccc(NC(=O)NC(=O)COC(=O)CCc2c(C)nc3ncnn3c2C)cc1C.
What is the InChIKey of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is BBMLZXOIKFYROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4/c1-12-5-6-16(9-13(12)2)25-21(30)26-18(28)10-31-19(29)8-7-17-14(3)24-20-22-11-23-27(20)15(17)4/h5-6,9,11H,7-8,10H2,1-4H3,(H2,25,26,28,30).
What are the key properties of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 424.46 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 18287693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).