N,N-diethyl-2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetamide

C28H33N7O2 — CID 54558598

IUPACN,N-diethyl-2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetamide
SMILESCCCc1nc(C)c(CC(=O)N(CC)CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H33N7O2/c1-5-10-25-29-19(4)24(17-26(36)34(6-2)7-3)28(37)35(25)18-20-13-15-21(16-14-20)22-11-8-9-12-23(22)27-30-32-33-31-27/h8-9,11-16H,5-7,10,17-18H2,1-4H3,(H,30,31,32,33)
InChIKeyZOYKHPYUJUEZTR-UHFFFAOYSA-N
MW499.62 g/mol
LogP3.81
Rot. Bonds10

About N,N-diethyl-2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetamide

N,N-diethyl-2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetamide (PubChem CID 54558598) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is N,N-diethyl-2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetamide
PubChem CID54558598
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC NameN,N-diethyl-2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetamide
SMILESCCCc1nc(C)c(CC(=O)N(CC)CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H33N7O2/c1-5-10-25-29-19(4)24(17-26(36)34(6-2)7-3)28(37)35(25)18-20-13-15-21(16-14-20)22-11-8-9-12-23(22)27-30-32-33-31-27/h8-9,11-16H,5-7,10,17-18H2,1-4H3,(H,30,31,32,33)
InChIKeyZOYKHPYUJUEZTR-UHFFFAOYSA-N
XLogP3.81
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetamide (CID 54558598) is N,N-diethyl-2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetamide is CCCc1nc(C)c(CC(=O)N(CC)CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of N,N-diethyl-2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetamide?
The InChIKey is ZOYKHPYUJUEZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-5-10-25-29-19(4)24(17-26(36)34(6-2)7-3)28(37)35(25)18-20-13-15-21(16-14-20)22-11-8-9-12-23(22)27-30-32-33-31-27/h8-9,11-16H,5-7,10,17-18H2,1-4H3,(H,30,31,32,33).
What are the key properties of N,N-diethyl-2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetamide?
N,N-diethyl-2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetamide has a molecular weight of 499.62 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 54558598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).