6-[5-[(1S)-1-[(3-iodobenzoyl)amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide

C16H14IN7O2 — CID 166838824

IUPAC6-[5-[(1S)-1-[(3-iodobenzoyl)amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
SMILESC[C@H](NC(=O)c1cccc(I)c1)c1ncnn1-c1cc(C(N)=O)ncn1
InChIInChI=1S/C16H14IN7O2/c1-9(23-16(26)10-3-2-4-11(17)5-10)15-21-8-22-24(15)13-6-12(14(18)25)19-7-20-13/h2-9H,1H3,(H2,18,25)(H,23,26)/t9-/m0/s1
InChIKeyMECAFPYLGDIVPG-VIFPVBQESA-N
MW463.24 g/mol
LogP1.25
Rot. Bonds5

About 6-[5-[(1S)-1-[(3-iodobenzoyl)amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide

6-[5-[(1S)-1-[(3-iodobenzoyl)amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide (PubChem CID 166838824) has the molecular formula C16H14IN7O2 and a molecular weight of 463.24 g/mol. Its IUPAC name is 6-[5-[(1S)-1-[(3-iodobenzoyl)amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[5-[(1S)-1-[(3-iodobenzoyl)amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
PubChem CID166838824
Molecular FormulaC16H14IN7O2
Molecular Weight463.24 g/mol
Exact Mass463.03
IUPAC Name6-[5-[(1S)-1-[(3-iodobenzoyl)amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
SMILESC[C@H](NC(=O)c1cccc(I)c1)c1ncnn1-c1cc(C(N)=O)ncn1
InChIInChI=1S/C16H14IN7O2/c1-9(23-16(26)10-3-2-4-11(17)5-10)15-21-8-22-24(15)13-6-12(14(18)25)19-7-20-13/h2-9H,1H3,(H2,18,25)(H,23,26)/t9-/m0/s1
InChIKeyMECAFPYLGDIVPG-VIFPVBQESA-N
XLogP1.25
TPSA128.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.24
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-[5-[(1S)-1-[[2-(trifluoromethoxy)pyridine-4-carbonyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838862
6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 169318275
N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 172562978
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-iodobenzamide
CID 130166251
3-cyano-N-[(1S)-1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 135185441
3-iodo-N-[(1R)-1-phenylethyl]benzamide
CID 1101324
N-[(1S)-1-[2-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 167507539
[(1S)-1-[2-[6-(methylcarbamoyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride
CID 176917554
6-[5-[(1S)-1-[(3-cyano-5-fluorobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838795
3-iodo-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 7719108
3-iodo-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 2236745
3,4-dimethoxy-N-[(1R)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 129478499

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1S)-1-[(3-iodobenzoyl)amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[5-[(1S)-1-[(3-iodobenzoyl)amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide (CID 166838824) is 6-[5-[(1S)-1-[(3-iodobenzoyl)amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[5-[(1S)-1-[(3-iodobenzoyl)amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[5-[(1S)-1-[(3-iodobenzoyl)amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide is C[C@H](NC(=O)c1cccc(I)c1)c1ncnn1-c1cc(C(N)=O)ncn1.
What is the InChIKey of 6-[5-[(1S)-1-[(3-iodobenzoyl)amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?
The InChIKey is MECAFPYLGDIVPG-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14IN7O2/c1-9(23-16(26)10-3-2-4-11(17)5-10)15-21-8-22-24(15)13-6-12(14(18)25)19-7-20-13/h2-9H,1H3,(H2,18,25)(H,23,26)/t9-/m0/s1.
What are the key properties of 6-[5-[(1S)-1-[(3-iodobenzoyl)amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?
6-[5-[(1S)-1-[(3-iodobenzoyl)amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide has a molecular weight of 463.24 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(1S)-1-[(3-iodobenzoyl)amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 166838824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).