6-(2-methylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine

C13H19N5O2 — CID 23487885

IUPAC6-(2-methylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
SMILESC=CCNc1ncnc(N2CCCCC2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N5O2/c1-3-7-14-12-11(18(19)20)13(16-9-15-12)17-8-5-4-6-10(17)2/h3,9-10H,1,4-8H2,2H3,(H,14,15,16)
InChIKeyCOCBELYVGUQOHM-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.36
Rot. Bonds5

About 6-(2-methylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine

6-(2-methylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine (PubChem CID 23487885) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 6-(2-methylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-methylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
PubChem CID23487885
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name6-(2-methylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
SMILESC=CCNc1ncnc(N2CCCCC2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N5O2/c1-3-7-14-12-11(18(19)20)13(16-9-15-12)17-8-5-4-6-10(17)2/h3,9-10H,1,4-8H2,2H3,(H,14,15,16)
InChIKeyCOCBELYVGUQOHM-UHFFFAOYSA-N
XLogP2.36
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23486885
N-(4-chlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492114
6-(2-methylpiperidin-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23483725
6-(4-ethylpiperazin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 23487875
2-[1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidin-2-yl]ethanol
CID 80751695
N-(3,4-dichlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23485443
N-(2-bromophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492107
4-chloro-6-(2-methylpyrrolidin-1-yl)-5-nitropyrimidine
CID 62102665
N-ethyl-5-nitro-6-(2-propan-2-ylpyrrolidin-1-yl)pyrimidin-4-amine
CID 80856674
6-(4-benzylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 23487881
2-methyl-N-[6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine
CID 23492081
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492094

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine?
The IUPAC name of 6-(2-methylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine (CID 23487885) is 6-(2-methylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine.
What is the SMILES notation for 6-(2-methylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine?
The canonical SMILES for 6-(2-methylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine is C=CCNc1ncnc(N2CCCCC2C)c1[N+](=O)[O-].
What is the InChIKey of 6-(2-methylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine?
The InChIKey is COCBELYVGUQOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-3-7-14-12-11(18(19)20)13(16-9-15-12)17-8-5-4-6-10(17)2/h3,9-10H,1,4-8H2,2H3,(H,14,15,16).
What are the key properties of 6-(2-methylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine?
6-(2-methylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine has a molecular weight of 277.33 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine is sourced from PubChem (CID 23487885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).