4-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine

C14H19N5O2S — CID 22538944

IUPAC4-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
SMILESCCC(C)Nc1ncnc(NCCc2cccs2)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O2S/c1-3-10(2)18-14-12(19(20)21)13(16-9-17-14)15-7-6-11-5-4-8-22-11/h4-5,8-10H,3,6-7H2,1-2H3,(H2,15,16,17,18)
InChIKeyOWOGDNBGPWSWTD-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.31
Rot. Bonds8

About 4-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine

4-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine (PubChem CID 22538944) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is 4-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
PubChem CID22538944
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Name4-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
SMILESCCC(C)Nc1ncnc(NCCc2cccs2)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O2S/c1-3-10(2)18-14-12(19(20)21)13(16-9-17-14)15-7-6-11-5-4-8-22-11/h4-5,8-10H,3,6-7H2,1-2H3,(H2,15,16,17,18)
InChIKeyOWOGDNBGPWSWTD-UHFFFAOYSA-N
XLogP3.31
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22537941
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
CID 80771549
4-N-(4-bromophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22533157
4-N-(2-fluorophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22527780
4-N-(6-methyl-2-pyridinyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 23480975
6-(azepan-1-yl)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 23489869
4-N-benzyl-4-N-methyl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 23478125
5-nitro-4-N-(4-phenyldiazenylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22529151
6-(3,4-dimethylphenoxy)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 22539115
N-ethyl-5-nitro-6-(thiophen-2-ylmethoxy)pyrimidin-4-amine
CID 80873175
dimethyl 5-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486448

Frequently Asked Questions

What is the IUPAC name of 4-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine (CID 22538944) is 4-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine is CCC(C)Nc1ncnc(NCCc2cccs2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine?
The InChIKey is OWOGDNBGPWSWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-3-10(2)18-14-12(19(20)21)13(16-9-17-14)15-7-6-11-5-4-8-22-11/h4-5,8-10H,3,6-7H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 4-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine?
4-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine has a molecular weight of 321.41 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 22538944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).