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

C12H18ClN5O2 — CID 114516456

IUPAC6-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitropyrimidin-4-amine
SMILESCN1CCC(CCNc2ncnc(Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H18ClN5O2/c1-17-6-3-9(4-7-17)2-5-14-12-10(18(19)20)11(13)15-8-16-12/h8-9H,2-7H2,1H3,(H,14,15,16)
InChIKeyHZSSOXKULOZONJ-UHFFFAOYSA-N
MW299.76 g/mol
LogP2.18
Rot. Bonds5

About 6-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitropyrimidin-4-amine

6-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitropyrimidin-4-amine (PubChem CID 114516456) has the molecular formula C12H18ClN5O2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 6-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitropyrimidin-4-amine
PubChem CID114516456
Molecular FormulaC12H18ClN5O2
Molecular Weight299.76 g/mol
Exact Mass299.11
IUPAC Name6-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitropyrimidin-4-amine
SMILESCN1CCC(CCNc2ncnc(Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H18ClN5O2/c1-17-6-3-9(4-7-17)2-5-14-12-10(18(19)20)11(13)15-8-16-12/h8-9H,2-7H2,1H3,(H,14,15,16)
InChIKeyHZSSOXKULOZONJ-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

6-chloro-5-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidin-4-amine
CID 114516488
2-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 115697038
6-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 63896770
4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80791882
5-chloro-4-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidine-4,6-diamine
CID 114049894
3-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrazin-2-amine
CID 114516461
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitropyridin-2-amine
CID 115599538
3-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitropyridin-2-amine
CID 115886021
6-[2-(1-methylpiperidin-4-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103472122
N-[2-(1-methylpiperidin-4-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine
CID 115599545
3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-N-cyclopropylpropanamide
CID 79401733
6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine
CID 106195915

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitropyrimidin-4-amine (CID 114516456) is 6-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitropyrimidin-4-amine is CN1CCC(CCNc2ncnc(Cl)c2[N+](=O)[O-])CC1.
What is the InChIKey of 6-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitropyrimidin-4-amine?
The InChIKey is HZSSOXKULOZONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5O2/c1-17-6-3-9(4-7-17)2-5-14-12-10(18(19)20)11(13)15-8-16-12/h8-9H,2-7H2,1H3,(H,14,15,16).
What are the key properties of 6-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitropyrimidin-4-amine?
6-chloro-N-[2-(1-methylpiperidin-4-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 6-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 114516456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).