4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine

C10H17N5O2 — CID 23487237

IUPAC4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(NC(C)CC)c1[N+](=O)[O-]
InChIInChI=1S/C10H17N5O2/c1-4-7(3)14-10-8(15(16)17)9(11-5-2)12-6-13-10/h6-7H,4-5H2,1-3H3,(H2,11,12,13,14)
InChIKeyDKPLIPBXCVPCPC-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.03
Rot. Bonds6

About 4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine

4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine (PubChem CID 23487237) has the molecular formula C10H17N5O2 and a molecular weight of 239.28 g/mol. Its IUPAC name is 4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
PubChem CID23487237
Molecular FormulaC10H17N5O2
Molecular Weight239.28 g/mol
Exact Mass239.14
IUPAC Name4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(NC(C)CC)c1[N+](=O)[O-]
InChIInChI=1S/C10H17N5O2/c1-4-7(3)14-10-8(15(16)17)9(11-5-2)12-6-13-10/h6-7H,4-5H2,1-3H3,(H2,11,12,13,14)
InChIKeyDKPLIPBXCVPCPC-UHFFFAOYSA-N
XLogP2.03
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.03
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

4-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80795062
4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22537941
N-butan-2-yl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22537563
N-butan-2-yl-6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22528185
6-N-ethyl-4-N-hexan-3-yl-5-nitropyrimidine-4,6-diamine
CID 80817413
6-N-ethyl-4-N-(1-imidazol-1-ylpropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 80782851
4-N-(4-methylhexan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80829684
N-butan-2-yl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526890
4-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22538944
3-ethyl-1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]pentan-2-ol
CID 106288935
4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22538928
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-5-nitropyrimidine-4,6-diamine
CID 23481183

Frequently Asked Questions

What is the IUPAC name of 4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine (CID 23487237) is 4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine is CCNc1ncnc(NC(C)CC)c1[N+](=O)[O-].
What is the InChIKey of 4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is DKPLIPBXCVPCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O2/c1-4-7(3)14-10-8(15(16)17)9(11-5-2)12-6-13-10/h6-7H,4-5H2,1-3H3,(H2,11,12,13,14).
What are the key properties of 4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 239.28 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23487237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).