N-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine

C16H19N5O2 — CID 23489390

IUPACN-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
SMILESCc1cccc(Nc2ncnc(N3CCCCC3)c2[N+](=O)[O-])c1
InChIInChI=1S/C16H19N5O2/c1-12-6-5-7-13(10-12)19-15-14(21(22)23)16(18-11-17-15)20-8-3-2-4-9-20/h5-7,10-11H,2-4,8-9H2,1H3,(H,17,18,19)
InChIKeyMACYTYZXHSBGAH-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.43
Rot. Bonds4

About N-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine

N-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine (PubChem CID 23489390) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
PubChem CID23489390
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC NameN-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
SMILESCc1cccc(Nc2ncnc(N3CCCCC3)c2[N+](=O)[O-])c1
InChIInChI=1S/C16H19N5O2/c1-12-6-5-7-13(10-12)19-15-14(21(22)23)16(18-11-17-15)20-8-3-2-4-9-20/h5-7,10-11H,2-4,8-9H2,1H3,(H,17,18,19)
InChIKeyMACYTYZXHSBGAH-UHFFFAOYSA-N
XLogP3.43
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.43
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-[4-(4-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532452
5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23489205
6-(azepan-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23483712
N-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23485427
6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23489763
4-N-(3-methylphenyl)-6-pyrrolidin-1-ylpyrimidine-4,5-diamine
CID 19137318
6-(azepan-1-yl)-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidin-4-amine
CID 23480326
6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine
CID 23489743
N-(3-bromophenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490559
N-(3,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23479397
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122
5-nitro-N-propan-2-yl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23487470

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine?
The IUPAC name of N-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine (CID 23489390) is N-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine.
What is the SMILES notation for N-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine?
The canonical SMILES for N-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine is Cc1cccc(Nc2ncnc(N3CCCCC3)c2[N+](=O)[O-])c1.
What is the InChIKey of N-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine?
The InChIKey is MACYTYZXHSBGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-12-6-5-7-13(10-12)19-15-14(21(22)23)16(18-11-17-15)20-8-3-2-4-9-20/h5-7,10-11H,2-4,8-9H2,1H3,(H,17,18,19).
What are the key properties of N-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine?
N-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine has a molecular weight of 313.36 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 23489390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).