2-[2,6-dioxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]-N,N-dimethylacetamide

C25H27N7O3 — CID 10457566

IUPAC2-[2,6-dioxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]-N,N-dimethylacetamide
SMILESCCCc1cc(=O)n(CC(=O)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H27N7O3/c1-4-7-19-14-22(33)32(16-23(34)30(2)3)25(35)31(19)15-17-10-12-18(13-11-17)20-8-5-6-9-21(20)24-26-28-29-27-24/h5-6,8-14H,4,7,15-16H2,1-3H3,(H,26,27,28,29)
InChIKeyCBTOFFZALGYFNR-UHFFFAOYSA-N
MW473.54 g/mol
LogP1.95
Rot. Bonds8

About 2-[2,6-dioxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]-N,N-dimethylacetamide

2-[2,6-dioxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]-N,N-dimethylacetamide (PubChem CID 10457566) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is 2-[2,6-dioxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2,6-dioxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]-N,N-dimethylacetamide
PubChem CID10457566
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name2-[2,6-dioxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]-N,N-dimethylacetamide
SMILESCCCc1cc(=O)n(CC(=O)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H27N7O3/c1-4-7-19-14-22(33)32(16-23(34)30(2)3)25(35)31(19)15-17-10-12-18(13-11-17)20-8-5-6-9-21(20)24-26-28-29-27-24/h5-6,8-14H,4,7,15-16H2,1-3H3,(H,26,27,28,29)
InChIKeyCBTOFFZALGYFNR-UHFFFAOYSA-N
XLogP1.95
TPSA118.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dioxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[2,6-dioxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]-N,N-dimethylacetamide (CID 10457566) is 2-[2,6-dioxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2,6-dioxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2,6-dioxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]-N,N-dimethylacetamide is CCCc1cc(=O)n(CC(=O)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-[2,6-dioxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]-N,N-dimethylacetamide?
The InChIKey is CBTOFFZALGYFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-4-7-19-14-22(33)32(16-23(34)30(2)3)25(35)31(19)15-17-10-12-18(13-11-17)20-8-5-6-9-21(20)24-26-28-29-27-24/h5-6,8-14H,4,7,15-16H2,1-3H3,(H,26,27,28,29).
What are the key properties of 2-[2,6-dioxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]-N,N-dimethylacetamide?
2-[2,6-dioxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 473.54 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dioxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 10457566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).