6-[5-[(1S)-1-[(3,5-dibromobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide

C18H17Br2N7O2 — CID 169318304

IUPAC6-[5-[(1S)-1-[(3,5-dibromobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide
SMILESCNC(=O)c1cc(-n2nc(C)nc2[C@H](C)NC(=O)c2cc(Br)cc(Br)c2)ncn1
InChIInChI=1S/C18H17Br2N7O2/c1-9(24-17(28)11-4-12(19)6-13(20)5-11)16-25-10(2)26-27(16)15-7-14(18(29)21-3)22-8-23-15/h4-9H,1-3H3,(H,21,29)(H,24,28)/t9-/m0/s1
InChIKeyHXBPJSIYUUULEY-VIFPVBQESA-N
MW523.19 g/mol
LogP2.74
Rot. Bonds5

About 6-[5-[(1S)-1-[(3,5-dibromobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide

6-[5-[(1S)-1-[(3,5-dibromobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide (PubChem CID 169318304) has the molecular formula C18H17Br2N7O2 and a molecular weight of 523.19 g/mol. Its IUPAC name is 6-[5-[(1S)-1-[(3,5-dibromobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[5-[(1S)-1-[(3,5-dibromobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide
PubChem CID169318304
Molecular FormulaC18H17Br2N7O2
Molecular Weight523.19 g/mol
Exact Mass520.98
IUPAC Name6-[5-[(1S)-1-[(3,5-dibromobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide
SMILESCNC(=O)c1cc(-n2nc(C)nc2[C@H](C)NC(=O)c2cc(Br)cc(Br)c2)ncn1
InChIInChI=1S/C18H17Br2N7O2/c1-9(24-17(28)11-4-12(19)6-13(20)5-11)16-25-10(2)26-27(16)15-7-14(18(29)21-3)22-8-23-15/h4-9H,1-3H3,(H,21,29)(H,24,28)/t9-/m0/s1
InChIKeyHXBPJSIYUUULEY-VIFPVBQESA-N
XLogP2.74
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.19
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[5-[(1S)-1-[[3-bromo-5-(difluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide
CID 166838729
6-[5-[(1S)-1-[(3-cyano-5-fluorobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838795
3-bromo-5-cyano-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 164936065
6-[5-[(1S)-1-[[3-bromo-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbonyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838789
[(1S)-1-[2-[6-(methylcarbamoyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride
CID 176917554
3-chloro-N-[(1S)-1-[2-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-4-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
CID 167507595
N-[(1S)-1-[2-(6-carbamoylpyrimidin-4-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-1-cyclopropyl-6-(difluoromethyl)-2-oxo-3H-benzimidazole-4-carboxamide
CID 178047121
6-[5-[(1S)-1-[[3,5-bis(difluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838733
ethane;N-[(1S)-1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 156721596
3-bromo-5-(difluoromethoxy)-N-[(1S)-1-[2-[6-[hydroxy(methylamino)methyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 166838689
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide
CID 164930696
methyl 5-[3-methyl-5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylate
CID 171571978

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1S)-1-[(3,5-dibromobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[5-[(1S)-1-[(3,5-dibromobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide (CID 169318304) is 6-[5-[(1S)-1-[(3,5-dibromobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[5-[(1S)-1-[(3,5-dibromobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[5-[(1S)-1-[(3,5-dibromobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide is CNC(=O)c1cc(-n2nc(C)nc2[C@H](C)NC(=O)c2cc(Br)cc(Br)c2)ncn1.
What is the InChIKey of 6-[5-[(1S)-1-[(3,5-dibromobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide?
The InChIKey is HXBPJSIYUUULEY-VIFPVBQESA-N. The full InChI is InChI=1S/C18H17Br2N7O2/c1-9(24-17(28)11-4-12(19)6-13(20)5-11)16-25-10(2)26-27(16)15-7-14(18(29)21-3)22-8-23-15/h4-9H,1-3H3,(H,21,29)(H,24,28)/t9-/m0/s1.
What are the key properties of 6-[5-[(1S)-1-[(3,5-dibromobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide?
6-[5-[(1S)-1-[(3,5-dibromobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide has a molecular weight of 523.19 g/mol, XLogP of 2.74, 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-[(3,5-dibromobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 169318304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).