7-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]-N-hydroxyheptanamide

C21H27N7O3 — CID 141482853

IUPAC7-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]-N-hydroxyheptanamide
SMILESCc1cn(Cc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)c(=O)nc1N
InChIInChI=1S/C21H27N7O3/c1-15-12-27(21(30)23-20(15)22)13-16-7-9-17(10-8-16)18-14-28(26-24-18)11-5-3-2-4-6-19(29)25-31/h7-10,12,14,31H,2-6,11,13H2,1H3,(H,25,29)(H2,22,23,30)
InChIKeyKBSKUDJINJXALO-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.90
Rot. Bonds10

About 7-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]-N-hydroxyheptanamide

7-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]-N-hydroxyheptanamide (PubChem CID 141482853) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 7-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]-N-hydroxyheptanamide
PubChem CID141482853
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name7-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]-N-hydroxyheptanamide
SMILESCc1cn(Cc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)c(=O)nc1N
InChIInChI=1S/C21H27N7O3/c1-15-12-27(21(30)23-20(15)22)13-16-7-9-17(10-8-16)18-14-28(26-24-18)11-5-3-2-4-6-19(29)25-31/h7-10,12,14,31H,2-6,11,13H2,1H3,(H,25,29)(H2,22,23,30)
InChIKeyKBSKUDJINJXALO-UHFFFAOYSA-N
XLogP1.90
TPSA140.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]-N-hydroxyheptanamide?
The IUPAC name of 7-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]-N-hydroxyheptanamide (CID 141482853) is 7-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]-N-hydroxyheptanamide?
The canonical SMILES for 7-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]-N-hydroxyheptanamide is Cc1cn(Cc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)c(=O)nc1N.
What is the InChIKey of 7-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]-N-hydroxyheptanamide?
The InChIKey is KBSKUDJINJXALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-15-12-27(21(30)23-20(15)22)13-16-7-9-17(10-8-16)18-14-28(26-24-18)11-5-3-2-4-6-19(29)25-31/h7-10,12,14,31H,2-6,11,13H2,1H3,(H,25,29)(H2,22,23,30).
What are the key properties of 7-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]-N-hydroxyheptanamide?
7-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]-N-hydroxyheptanamide has a molecular weight of 425.49 g/mol, XLogP of 1.90, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]-N-hydroxyheptanamide is sourced from PubChem (CID 141482853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).