1-(2,4-dimethyl-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea

C15H17N5O3 — CID 75523773

IUPAC1-(2,4-dimethyl-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
SMILESCc1nccc(CNC(=O)Nc2cc([N+](=O)[O-])c(C)cc2C)n1
InChIInChI=1S/C15H17N5O3/c1-9-6-10(2)14(20(22)23)7-13(9)19-15(21)17-8-12-4-5-16-11(3)18-12/h4-7H,8H2,1-3H3,(H2,17,19,21)
InChIKeyLNAXLDZCWZZIKL-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.63
Rot. Bonds4

About 1-(2,4-dimethyl-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea

1-(2,4-dimethyl-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea (PubChem CID 75523773) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-(2,4-dimethyl-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(2,4-dimethyl-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
PubChem CID75523773
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name1-(2,4-dimethyl-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
SMILESCc1nccc(CNC(=O)Nc2cc([N+](=O)[O-])c(C)cc2C)n1
InChIInChI=1S/C15H17N5O3/c1-9-6-10(2)14(20(22)23)7-13(9)19-15(21)17-8-12-4-5-16-11(3)18-12/h4-7H,8H2,1-3H3,(H2,17,19,21)
InChIKeyLNAXLDZCWZZIKL-UHFFFAOYSA-N
XLogP2.63
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-(2-chloro-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 75454081
1-(2,4-dimethyl-5-nitrophenyl)-3-prop-2-enylurea
CID 75508665
5-amino-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitrobenzamide
CID 62161384
2-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]-3-nitrobenzamide
CID 103749147
4-chloro-N-(2,4-dimethyl-5-nitrophenyl)pyridine-2-carboxamide
CID 115571996
2,4-dimethyl-5-nitro-N-(pyrimidin-4-ylmethyl)aniline
CID 104757482
2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide
CID 61052943
2-amino-N-[2-(2,4-dimethyl-5-nitroanilino)-2-oxoethyl]acetamide
CID 104757722
3-[(2-methylpyrimidin-4-yl)methylamino]-4-nitrobenzonitrile
CID 104713508
1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
CID 61015565
1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 47328249
2-[(2-methylpyrimidin-4-yl)methylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114434

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea?
The IUPAC name of 1-(2,4-dimethyl-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea (CID 75523773) is 1-(2,4-dimethyl-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea.
What is the SMILES notation for 1-(2,4-dimethyl-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea?
The canonical SMILES for 1-(2,4-dimethyl-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea is Cc1nccc(CNC(=O)Nc2cc([N+](=O)[O-])c(C)cc2C)n1.
What is the InChIKey of 1-(2,4-dimethyl-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea?
The InChIKey is LNAXLDZCWZZIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-9-6-10(2)14(20(22)23)7-13(9)19-15(21)17-8-12-4-5-16-11(3)18-12/h4-7H,8H2,1-3H3,(H2,17,19,21).
What are the key properties of 1-(2,4-dimethyl-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea?
1-(2,4-dimethyl-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea has a molecular weight of 315.33 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea is sourced from PubChem (CID 75523773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).