3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]propanamide

C23H23N7O3 — CID 166188489

IUPAC3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]propanamide
SMILESCc1nc2nc[nH]n2c(=O)c1CCC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1
InChIInChI=1S/C23H23N7O3/c1-15-19(21(32)30-22(27-15)25-14-26-30)10-11-20(31)24-13-16-6-5-9-18(12-16)29-23(33)28-17-7-3-2-4-8-17/h2-9,12,14H,10-11,13H2,1H3,(H,24,31)(H,25,26,27)(H2,28,29,33)
InChIKeySCSAZQWYLMAWEG-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.62
Rot. Bonds7

About 3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]propanamide

3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]propanamide (PubChem CID 166188489) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]propanamide
PubChem CID166188489
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]propanamide
SMILESCc1nc2nc[nH]n2c(=O)c1CCC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1
InChIInChI=1S/C23H23N7O3/c1-15-19(21(32)30-22(27-15)25-14-26-30)10-11-20(31)24-13-16-6-5-9-18(12-16)29-23(33)28-17-7-3-2-4-8-17/h2-9,12,14H,10-11,13H2,1H3,(H,24,31)(H,25,26,27)(H2,28,29,33)
InChIKeySCSAZQWYLMAWEG-UHFFFAOYSA-N
XLogP2.62
TPSA133.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-hydroxy-3-phenylpropan-2-yl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 91641148
N-(4-hydroxyphenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 42569443
3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-phenylpropyl)propanamide
CID 20863883
methyl (2S)-2-[3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate
CID 91640715
N-(1,2-diphenylethyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 154857907
N-(4-methoxyphenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 46255790
6-[3-(3-anilinopiperidin-1-yl)-3-oxopropyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 154863361
1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylsulfanylphenyl)urea
CID 22434129
N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-[(2-phenylacetyl)amino]propanamide
CID 55958052
1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(4-methylphenyl)urea
CID 22433690
1-(3-chlorophenyl)-3-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea
CID 46345299
1-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea
CID 20959185

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]propanamide?
The IUPAC name of 3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]propanamide (CID 166188489) is 3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]propanamide?
The canonical SMILES for 3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]propanamide is Cc1nc2nc[nH]n2c(=O)c1CCC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1.
What is the InChIKey of 3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]propanamide?
The InChIKey is SCSAZQWYLMAWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-15-19(21(32)30-22(27-15)25-14-26-30)10-11-20(31)24-13-16-6-5-9-18(12-16)29-23(33)28-17-7-3-2-4-8-17/h2-9,12,14H,10-11,13H2,1H3,(H,24,31)(H,25,26,27)(H2,28,29,33).
What are the key properties of 3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]propanamide?
3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]propanamide has a molecular weight of 445.48 g/mol, XLogP of 2.62, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]propanamide is sourced from PubChem (CID 166188489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).