4-oxo-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide

C16H13N7O2 — CID 166366447

IUPAC4-oxo-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESO=C(Nc1cccc(Cn2cnnc2)c1)c1c[nH]c2nc[nH]c(=O)c12
InChIInChI=1S/C16H13N7O2/c24-15(12-5-17-14-13(12)16(25)19-7-18-14)22-11-3-1-2-10(4-11)6-23-8-20-21-9-23/h1-5,7-9H,6H2,(H,22,24)(H2,17,18,19,25)
InChIKeyZLFUAPPGMWMVLD-UHFFFAOYSA-N
MW335.33 g/mol
LogP1.14
Rot. Bonds4

About 4-oxo-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide

4-oxo-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 166366447) has the molecular formula C16H13N7O2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 4-oxo-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID166366447
Molecular FormulaC16H13N7O2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Name4-oxo-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESO=C(Nc1cccc(Cn2cnnc2)c1)c1c[nH]c2nc[nH]c(=O)c12
InChIInChI=1S/C16H13N7O2/c24-15(12-5-17-14-13(12)16(25)19-7-18-14)22-11-3-1-2-10(4-11)6-23-8-20-21-9-23/h1-5,7-9H,6H2,(H,22,24)(H2,17,18,19,25)
InChIKeyZLFUAPPGMWMVLD-UHFFFAOYSA-N
XLogP1.14
TPSA121.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-oxo-N-[3-(2-oxoazetidin-1-yl)phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 167855111
4-oxo-N-pyridin-3-yl-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 167853656
N-[3-(1-methylpyrazol-4-yl)phenyl]-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 167899065
N-[3-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 166366418
2-fluoro-6-hydroxy-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]benzamide
CID 100614888
2-cyclopropyl-4-methyl-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]pyrimidine-5-carboxamide
CID 155955800
N-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 167928325
4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1H-quinoline-3-carboxamide
CID 55962037
N-[3-(ethylcarbamoylamino)phenyl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 167843397
N-[3-(imidazol-1-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 78982569
6-methyl-N-(3-methylphenyl)-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide
CID 36676708
2-(1,3-dihydro-2-benzofuran-1-yl)-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]acetamide
CID 167821654

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-oxo-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 166366447) is 4-oxo-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-oxo-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-oxo-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide is O=C(Nc1cccc(Cn2cnnc2)c1)c1c[nH]c2nc[nH]c(=O)c12.
What is the InChIKey of 4-oxo-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is ZLFUAPPGMWMVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7O2/c24-15(12-5-17-14-13(12)16(25)19-7-18-14)22-11-3-1-2-10(4-11)6-23-8-20-21-9-23/h1-5,7-9H,6H2,(H,22,24)(H2,17,18,19,25).
What are the key properties of 4-oxo-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-oxo-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 335.33 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 166366447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).