(4,6-dimethylpyrimidin-2-yl)-[(4-nitrophenyl)methyl]cyanamide

C14H13N5O2 — CID 893949

IUPAC(4,6-dimethylpyrimidin-2-yl)-[(4-nitrophenyl)methyl]cyanamide
SMILESCc1cc(C)nc(N(C#N)Cc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H13N5O2/c1-10-7-11(2)17-14(16-10)18(9-15)8-12-3-5-13(6-4-12)19(20)21/h3-7H,8H2,1-2H3
InChIKeyUPFZVCOEWTYUES-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.49
Rot. Bonds4

About (4,6-dimethylpyrimidin-2-yl)-[(4-nitrophenyl)methyl]cyanamide

(4,6-dimethylpyrimidin-2-yl)-[(4-nitrophenyl)methyl]cyanamide (PubChem CID 893949) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-2-yl)-[(4-nitrophenyl)methyl]cyanamide.

Molecular Properties

Compound Name(4,6-dimethylpyrimidin-2-yl)-[(4-nitrophenyl)methyl]cyanamide
PubChem CID893949
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name(4,6-dimethylpyrimidin-2-yl)-[(4-nitrophenyl)methyl]cyanamide
SMILESCc1cc(C)nc(N(C#N)Cc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H13N5O2/c1-10-7-11(2)17-14(16-10)18(9-15)8-12-3-5-13(6-4-12)19(20)21/h3-7H,8H2,1-2H3
InChIKeyUPFZVCOEWTYUES-UHFFFAOYSA-N
XLogP2.49
TPSA95.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-2-yl)-[(4-nitrophenyl)methyl]cyanamide?
The IUPAC name of (4,6-dimethylpyrimidin-2-yl)-[(4-nitrophenyl)methyl]cyanamide (CID 893949) is (4,6-dimethylpyrimidin-2-yl)-[(4-nitrophenyl)methyl]cyanamide.
What is the SMILES notation for (4,6-dimethylpyrimidin-2-yl)-[(4-nitrophenyl)methyl]cyanamide?
The canonical SMILES for (4,6-dimethylpyrimidin-2-yl)-[(4-nitrophenyl)methyl]cyanamide is Cc1cc(C)nc(N(C#N)Cc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of (4,6-dimethylpyrimidin-2-yl)-[(4-nitrophenyl)methyl]cyanamide?
The InChIKey is UPFZVCOEWTYUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-10-7-11(2)17-14(16-10)18(9-15)8-12-3-5-13(6-4-12)19(20)21/h3-7H,8H2,1-2H3.
What are the key properties of (4,6-dimethylpyrimidin-2-yl)-[(4-nitrophenyl)methyl]cyanamide?
(4,6-dimethylpyrimidin-2-yl)-[(4-nitrophenyl)methyl]cyanamide has a molecular weight of 283.29 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethylpyrimidin-2-yl)-[(4-nitrophenyl)methyl]cyanamide is sourced from PubChem (CID 893949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).