2-butyl-5-nitro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one

C22H21N7O3 — CID 19087870

IUPAC2-butyl-5-nitro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
SMILESCCCCc1ncc([N+](=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H21N7O3/c1-2-3-8-20-23-13-19(29(31)32)22(30)28(20)14-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-24-26-27-25-21/h4-7,9-13H,2-3,8,14H2,1H3,(H,24,25,26,27)
InChIKeyYVRBZNBAXKJROM-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.39
Rot. Bonds8

About 2-butyl-5-nitro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one

2-butyl-5-nitro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (PubChem CID 19087870) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-butyl-5-nitro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-5-nitro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
PubChem CID19087870
Molecular FormulaC22H21N7O3
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name2-butyl-5-nitro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
SMILESCCCCc1ncc([N+](=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H21N7O3/c1-2-3-8-20-23-13-19(29(31)32)22(30)28(20)14-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-24-26-27-25-21/h4-7,9-13H,2-3,8,14H2,1H3,(H,24,25,26,27)
InChIKeyYVRBZNBAXKJROM-UHFFFAOYSA-N
XLogP3.39
TPSA132.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoic acid
CID 54422380
5-butyl-2-(4-nitrophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 14956747
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one
CID 139650665
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
2-butyl-5-(dimethoxymethyl)-6-(2-nitrophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 51030762
2-butyl-7-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-4-one
CID 139650663
2-butyl-5-(2-chlorophenyl)-3-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]pyrimidin-4-one
CID 67757362
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10834137
potassium [2-butyl-5-chloro-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanolate
CID 91993109
2-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 18942283
5-butyl-2-(2,6-dichlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 14956762
5-[2-[4-[(2,5-dibutyl-4-chloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;ethane
CID 145006110

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-nitro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 2-butyl-5-nitro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (CID 19087870) is 2-butyl-5-nitro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 2-butyl-5-nitro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 2-butyl-5-nitro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is CCCCc1ncc([N+](=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-butyl-5-nitro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The InChIKey is YVRBZNBAXKJROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3/c1-2-3-8-20-23-13-19(29(31)32)22(30)28(20)14-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-24-26-27-25-21/h4-7,9-13H,2-3,8,14H2,1H3,(H,24,25,26,27).
What are the key properties of 2-butyl-5-nitro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
2-butyl-5-nitro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one has a molecular weight of 431.46 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-nitro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 19087870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).