4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine

C14H17N5O2 — CID 23487265

IUPAC4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N5O2/c1-2-8-15-13-12(19(20)21)14(18-10-17-13)16-9-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H2,15,16,17,18)
InChIKeyGWGMBOSURRQHFJ-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.82
Rot. Bonds7

About 4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine

4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine (PubChem CID 23487265) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
PubChem CID23487265
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N5O2/c1-2-8-15-13-12(19(20)21)14(18-10-17-13)16-9-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H2,15,16,17,18)
InChIKeyGWGMBOSURRQHFJ-UHFFFAOYSA-N
XLogP2.82
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.82
H-Bond Donors ≤ 52
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

N-benzyl-6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-amine
CID 23488119
5-nitro-6-phenylmethoxy-N-propylpyrimidin-4-amine
CID 80844165
5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
CID 80771549
N-benzyl-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine
CID 23488128
N'-[5-nitro-6-(propylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23487398
6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22531801
N-[4-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23488211
6-N-ethyl-5-nitro-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 80772884
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
N-[(4-methylphenyl)methyl]-5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-amine
CID 22526677
6-N-benzyl-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478898
4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine (CID 23487265) is 4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine is CCCNc1ncnc(NCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is GWGMBOSURRQHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-2-8-15-13-12(19(20)21)14(18-10-17-13)16-9-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H2,15,16,17,18).
What are the key properties of 4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine?
4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 287.32 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 23487265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).