N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide

C21H24N6O3 — CID 90542053

IUPACN-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide
SMILESCc1ncn(CC(=O)NCCn2nc(C3CC3)n(-c3ccccc3)c2=O)c(=O)c1C
InChIInChI=1S/C21H24N6O3/c1-14-15(2)23-13-25(20(14)29)12-18(28)22-10-11-26-21(30)27(17-6-4-3-5-7-17)19(24-26)16-8-9-16/h3-7,13,16H,8-12H2,1-2H3,(H,22,28)
InChIKeyREBHXESGJIWVOB-UHFFFAOYSA-N
MW408.46 g/mol
LogP0.90
Rot. Bonds7

About N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide

N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide (PubChem CID 90542053) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide
PubChem CID90542053
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC NameN-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide
SMILESCc1ncn(CC(=O)NCCn2nc(C3CC3)n(-c3ccccc3)c2=O)c(=O)c1C
InChIInChI=1S/C21H24N6O3/c1-14-15(2)23-13-25(20(14)29)12-18(28)22-10-11-26-21(30)27(17-6-4-3-5-7-17)19(24-26)16-8-9-16/h3-7,13,16H,8-12H2,1-2H3,(H,22,28)
InChIKeyREBHXESGJIWVOB-UHFFFAOYSA-N
XLogP0.90
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-indol-1-ylacetamide
CID 90541860
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(tetrazol-2-yl)acetamide
CID 90542060
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea
CID 90542092
2-benzylsulfanyl-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]acetamide
CID 71793427
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)urea
CID 90542072
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 90542048
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 90541979
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 71793404
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 90542051
2,5-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide
CID 90541943
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(naphthalen-1-ylmethyl)urea
CID 71793459
2,4-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide
CID 90541942

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide?
The IUPAC name of N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide (CID 90542053) is N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide.
What is the SMILES notation for N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide?
The canonical SMILES for N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide is Cc1ncn(CC(=O)NCCn2nc(C3CC3)n(-c3ccccc3)c2=O)c(=O)c1C.
What is the InChIKey of N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide?
The InChIKey is REBHXESGJIWVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-14-15(2)23-13-25(20(14)29)12-18(28)22-10-11-26-21(30)27(17-6-4-3-5-7-17)19(24-26)16-8-9-16/h3-7,13,16H,8-12H2,1-2H3,(H,22,28).
What are the key properties of N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide?
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide has a molecular weight of 408.46 g/mol, XLogP of 0.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 90542053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).