4-N-[(1-ethylpiperidin-4-yl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine

C13H22N6O2 — CID 78955385

IUPAC4-N-[(1-ethylpiperidin-4-yl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCCN1CCC(CNc2ncnc(NC)c2[N+](=O)[O-])CC1
InChIInChI=1S/C13H22N6O2/c1-3-18-6-4-10(5-7-18)8-15-13-11(19(20)21)12(14-2)16-9-17-13/h9-10H,3-8H2,1-2H3,(H2,14,15,16,17)
InChIKeyWUFSLBYEDBPNFY-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.57
Rot. Bonds6

About 4-N-[(1-ethylpiperidin-4-yl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine

4-N-[(1-ethylpiperidin-4-yl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 78955385) has the molecular formula C13H22N6O2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 4-N-[(1-ethylpiperidin-4-yl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(1-ethylpiperidin-4-yl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID78955385
Molecular FormulaC13H22N6O2
Molecular Weight294.36 g/mol
Exact Mass294.18
IUPAC Name4-N-[(1-ethylpiperidin-4-yl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCCN1CCC(CNc2ncnc(NC)c2[N+](=O)[O-])CC1
InChIInChI=1S/C13H22N6O2/c1-3-18-6-4-10(5-7-18)8-15-13-11(19(20)21)12(14-2)16-9-17-13/h9-10H,3-8H2,1-2H3,(H2,14,15,16,17)
InChIKeyWUFSLBYEDBPNFY-UHFFFAOYSA-N
XLogP1.57
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.57
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-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 106138620
4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80789254
3-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclopentan-1-ol
CID 103269696
6-N-methyl-5-nitro-4-N-(1-propylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 112726555
N-[(1-ethylpiperidin-4-yl)methyl]-5-methyl-4-nitropyridin-2-amine
CID 83266650
4-N-[(1-ethylpiperidin-4-yl)methyl]-5-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80791601
6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
CID 23486998
6-N-methyl-4-N-(1-methylpyrrolidin-3-yl)-5-nitropyrimidine-4,6-diamine
CID 80803697
3-N-[(1-ethylpiperidin-4-yl)methyl]-2-nitrobenzene-1,3-diamine
CID 80812500
4-N-(1,4-dithian-2-ylmethyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 115689500
N-[(1-ethylpiperidin-4-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 80901669
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol
CID 78954837

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1-ethylpiperidin-4-yl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(1-ethylpiperidin-4-yl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine (CID 78955385) is 4-N-[(1-ethylpiperidin-4-yl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(1-ethylpiperidin-4-yl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(1-ethylpiperidin-4-yl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine is CCN1CCC(CNc2ncnc(NC)c2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-[(1-ethylpiperidin-4-yl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is WUFSLBYEDBPNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O2/c1-3-18-6-4-10(5-7-18)8-15-13-11(19(20)21)12(14-2)16-9-17-13/h9-10H,3-8H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-N-[(1-ethylpiperidin-4-yl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine?
4-N-[(1-ethylpiperidin-4-yl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 294.36 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1-ethylpiperidin-4-yl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 78955385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).