N-[(1-hydroxycyclobutyl)methyl]-2-methyl-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide

C25H25N5O4 — CID 58447963

IUPACN-[(1-hydroxycyclobutyl)methyl]-2-methyl-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide
SMILESCc1cccc(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)c1C(=O)NCC1(O)CCC1
InChIInChI=1S/C25H25N5O4/c1-16-7-5-10-19(21(16)23(32)26-15-25(33)11-6-12-25)34-14-18-13-20(31)30-24(27-18)28-22(29-30)17-8-3-2-4-9-17/h2-5,7-10,13,33H,6,11-12,14-15H2,1H3,(H,26,32)(H,27,28,29)
InChIKeyVWPDHVFOSNSQTO-UHFFFAOYSA-N
MW459.51 g/mol
LogP2.62
Rot. Bonds7

About N-[(1-hydroxycyclobutyl)methyl]-2-methyl-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide

N-[(1-hydroxycyclobutyl)methyl]-2-methyl-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide (PubChem CID 58447963) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-[(1-hydroxycyclobutyl)methyl]-2-methyl-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide.

Molecular Properties

Compound NameN-[(1-hydroxycyclobutyl)methyl]-2-methyl-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide
PubChem CID58447963
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC NameN-[(1-hydroxycyclobutyl)methyl]-2-methyl-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide
SMILESCc1cccc(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)c1C(=O)NCC1(O)CCC1
InChIInChI=1S/C25H25N5O4/c1-16-7-5-10-19(21(16)23(32)26-15-25(33)11-6-12-25)34-14-18-13-20(31)30-24(27-18)28-22(29-30)17-8-3-2-4-9-17/h2-5,7-10,13,33H,6,11-12,14-15H2,1H3,(H,26,32)(H,27,28,29)
InChIKeyVWPDHVFOSNSQTO-UHFFFAOYSA-N
XLogP2.62
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycyclobutyl)methyl]-2-methyl-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide?
The IUPAC name of N-[(1-hydroxycyclobutyl)methyl]-2-methyl-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide (CID 58447963) is N-[(1-hydroxycyclobutyl)methyl]-2-methyl-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide.
What is the SMILES notation for N-[(1-hydroxycyclobutyl)methyl]-2-methyl-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide?
The canonical SMILES for N-[(1-hydroxycyclobutyl)methyl]-2-methyl-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide is Cc1cccc(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)c1C(=O)NCC1(O)CCC1.
What is the InChIKey of N-[(1-hydroxycyclobutyl)methyl]-2-methyl-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide?
The InChIKey is VWPDHVFOSNSQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-16-7-5-10-19(21(16)23(32)26-15-25(33)11-6-12-25)34-14-18-13-20(31)30-24(27-18)28-22(29-30)17-8-3-2-4-9-17/h2-5,7-10,13,33H,6,11-12,14-15H2,1H3,(H,26,32)(H,27,28,29).
What are the key properties of N-[(1-hydroxycyclobutyl)methyl]-2-methyl-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide?
N-[(1-hydroxycyclobutyl)methyl]-2-methyl-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide has a molecular weight of 459.51 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycyclobutyl)methyl]-2-methyl-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide is sourced from PubChem (CID 58447963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).