N-(4-chlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

C16H18ClN5O2 — CID 23492114

IUPACN-(4-chlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCC1CCCCN1c1ncnc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H18ClN5O2/c1-11-4-2-3-9-21(11)16-14(22(23)24)15(18-10-19-16)20-13-7-5-12(17)6-8-13/h5-8,10-11H,2-4,9H2,1H3,(H,18,19,20)
InChIKeyWYJXXDNFYMCDGF-UHFFFAOYSA-N
MW347.81 g/mol
LogP4.16
Rot. Bonds4

About N-(4-chlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

N-(4-chlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 23492114) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID23492114
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC NameN-(4-chlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCC1CCCCN1c1ncnc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H18ClN5O2/c1-11-4-2-3-9-21(11)16-14(22(23)24)15(18-10-19-16)20-13-7-5-12(17)6-8-13/h5-8,10-11H,2-4,9H2,1H3,(H,18,19,20)
InChIKeyWYJXXDNFYMCDGF-UHFFFAOYSA-N
XLogP4.16
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 54.16
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

N-(3,4-dichlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23485443
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492094
N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23486885
6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23489763
6-(2-methylpiperidin-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23483725
N-(2-bromophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492107
2-methyl-N-[6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine
CID 23492081
4-chloro-6-(2-methylpyrrolidin-1-yl)-5-nitropyrimidine
CID 62102665
6-(2-methylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 23487885
N-(2-chlorophenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492457
N'-[6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 23492154
6-(2-ethylpiperidin-1-yl)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23480806

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(4-chlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (CID 23492114) is N-(4-chlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(4-chlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(4-chlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is CC1CCCCN1c1ncnc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-(4-chlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is WYJXXDNFYMCDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2/c1-11-4-2-3-9-21(11)16-14(22(23)24)15(18-10-19-16)20-13-7-5-12(17)6-8-13/h5-8,10-11H,2-4,9H2,1H3,(H,18,19,20).
What are the key properties of N-(4-chlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
N-(4-chlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 347.81 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23492114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).