2-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyrimidin-4-amine

C12H18ClN5O2 — CID 106193947

IUPAC2-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyrimidin-4-amine
SMILESCC1CCN(CCNc2nc(Cl)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H18ClN5O2/c1-9-2-5-17(6-3-9)7-4-14-11-10(18(19)20)8-15-12(13)16-11/h8-9H,2-7H2,1H3,(H,14,15,16)
InChIKeyBCVUAKADINYQJG-UHFFFAOYSA-N
MW299.76 g/mol
LogP2.18
Rot. Bonds5

About 2-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyrimidin-4-amine

2-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyrimidin-4-amine (PubChem CID 106193947) has the molecular formula C12H18ClN5O2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyrimidin-4-amine
PubChem CID106193947
Molecular FormulaC12H18ClN5O2
Molecular Weight299.76 g/mol
Exact Mass299.11
IUPAC Name2-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyrimidin-4-amine
SMILESCC1CCN(CCNc2nc(Cl)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H18ClN5O2/c1-9-2-5-17(6-3-9)7-4-14-11-10(18(19)20)8-15-12(13)16-11/h8-9H,2-7H2,1H3,(H,14,15,16)
InChIKeyBCVUAKADINYQJG-UHFFFAOYSA-N
XLogP2.18
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 52.18
H-Bond Donors ≤ 51
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

2-chloro-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine
CID 106326663
2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine
CID 114043245
4-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyridin-2-amine
CID 79173443
2-chloro-4-(4-methylpiperidin-1-yl)-5-nitropyrimidine
CID 58638538
5-nitro-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine
CID 114044720
2-chloro-N-(2,6-dimethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 114043393
2-chloro-N-[(2-methylcyclohexyl)methyl]-5-nitropyrimidin-4-amine
CID 114043241
2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine
CID 86691694
2-N-methyl-5-nitro-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 106327542
2-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-5-nitropyrimidin-4-amine
CID 114096267
1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane
CID 114043306
3,6-dimethyl-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrazin-2-amine
CID 65416240

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyrimidin-4-amine (CID 106193947) is 2-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyrimidin-4-amine is CC1CCN(CCNc2nc(Cl)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyrimidin-4-amine?
The InChIKey is BCVUAKADINYQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5O2/c1-9-2-5-17(6-3-9)7-4-14-11-10(18(19)20)8-15-12(13)16-11/h8-9H,2-7H2,1H3,(H,14,15,16).
What are the key properties of 2-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyrimidin-4-amine?
2-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyrimidin-4-amine has a molecular weight of 299.76 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 106193947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).