4-N,4-N-dimethyl-5-nitro-6-N-(1-phenylethyl)pyrimidine-4,6-diamine

C14H17N5O2 — CID 23488900

IUPAC4-N,4-N-dimethyl-5-nitro-6-N-(1-phenylethyl)pyrimidine-4,6-diamine
SMILESCC(Nc1ncnc(N(C)C)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H17N5O2/c1-10(11-7-5-4-6-8-11)17-13-12(19(20)21)14(18(2)3)16-9-15-13/h4-10H,1-3H3,(H,15,16,17)
InChIKeyUNRUYXSECZLSOZ-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.62
Rot. Bonds5

About 4-N,4-N-dimethyl-5-nitro-6-N-(1-phenylethyl)pyrimidine-4,6-diamine

4-N,4-N-dimethyl-5-nitro-6-N-(1-phenylethyl)pyrimidine-4,6-diamine (PubChem CID 23488900) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-5-nitro-6-N-(1-phenylethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-5-nitro-6-N-(1-phenylethyl)pyrimidine-4,6-diamine
PubChem CID23488900
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name4-N,4-N-dimethyl-5-nitro-6-N-(1-phenylethyl)pyrimidine-4,6-diamine
SMILESCC(Nc1ncnc(N(C)C)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H17N5O2/c1-10(11-7-5-4-6-8-11)17-13-12(19(20)21)14(18(2)3)16-9-15-13/h4-10H,1-3H3,(H,15,16,17)
InChIKeyUNRUYXSECZLSOZ-UHFFFAOYSA-N
XLogP2.62
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[ethyl-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]ethanol
CID 23493128
5-nitro-4-N-(1-phenylethyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486521
6-N-(2,3-dimethylphenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 23495249
6-N-(3,5-dichlorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 23483543
6-(4-methylphenoxy)-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 22528288
6-N-(3,4-difluorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 22528316
6-morpholin-4-yl-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 23489551
6-N-(2-methylquinolin-5-yl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 22528341
6-(4-methylpiperidin-1-yl)-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 23492263
6-(2-ethylpiperidin-1-yl)-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 23492438
N,N-bis(2-methylpropyl)-5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-amine
CID 23492946
4-N-benzhydryl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22534558

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-5-nitro-6-N-(1-phenylethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N,4-N-dimethyl-5-nitro-6-N-(1-phenylethyl)pyrimidine-4,6-diamine (CID 23488900) is 4-N,4-N-dimethyl-5-nitro-6-N-(1-phenylethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-5-nitro-6-N-(1-phenylethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-5-nitro-6-N-(1-phenylethyl)pyrimidine-4,6-diamine is CC(Nc1ncnc(N(C)C)c1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 4-N,4-N-dimethyl-5-nitro-6-N-(1-phenylethyl)pyrimidine-4,6-diamine?
The InChIKey is UNRUYXSECZLSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-10(11-7-5-4-6-8-11)17-13-12(19(20)21)14(18(2)3)16-9-15-13/h4-10H,1-3H3,(H,15,16,17).
What are the key properties of 4-N,4-N-dimethyl-5-nitro-6-N-(1-phenylethyl)pyrimidine-4,6-diamine?
4-N,4-N-dimethyl-5-nitro-6-N-(1-phenylethyl)pyrimidine-4,6-diamine has a molecular weight of 287.32 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-5-nitro-6-N-(1-phenylethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23488900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).