6-(3-methylpiperidin-1-yl)-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine

C22H23N5O3 — CID 23492028

IUPAC6-(3-methylpiperidin-1-yl)-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
SMILESCC1CCCN(c2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2[N+](=O)[O-])C1
InChIInChI=1S/C22H23N5O3/c1-16-6-5-13-26(14-16)22-20(27(28)29)21(23-15-24-22)25-17-9-11-19(12-10-17)30-18-7-3-2-4-8-18/h2-4,7-12,15-16H,5-6,13-14H2,1H3,(H,23,24,25)
InChIKeyAVHSMFCFMOFPRY-UHFFFAOYSA-N
MW405.46 g/mol
LogP5.16
Rot. Bonds6

About 6-(3-methylpiperidin-1-yl)-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine

6-(3-methylpiperidin-1-yl)-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine (PubChem CID 23492028) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 6-(3-methylpiperidin-1-yl)-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-methylpiperidin-1-yl)-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
PubChem CID23492028
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name6-(3-methylpiperidin-1-yl)-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
SMILESCC1CCCN(c2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2[N+](=O)[O-])C1
InChIInChI=1S/C22H23N5O3/c1-16-6-5-13-26(14-16)22-20(27(28)29)21(23-15-24-22)25-17-9-11-19(12-10-17)30-18-7-3-2-4-8-18/h2-4,7-12,15-16H,5-6,13-14H2,1H3,(H,23,24,25)
InChIKeyAVHSMFCFMOFPRY-UHFFFAOYSA-N
XLogP5.16
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(3-methylpiperidin-1-yl)-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-bromophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491938
N-(2,3-dichlorophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491920
5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22538995
5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 22531876
N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490505
1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
CID 23489697
N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491955
4-[[6-(3-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494413
N'-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 23491965
6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 23490857
N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489348
N-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491898

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylpiperidin-1-yl)-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine?
The IUPAC name of 6-(3-methylpiperidin-1-yl)-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine (CID 23492028) is 6-(3-methylpiperidin-1-yl)-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(3-methylpiperidin-1-yl)-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-(3-methylpiperidin-1-yl)-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine is CC1CCCN(c2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2[N+](=O)[O-])C1.
What is the InChIKey of 6-(3-methylpiperidin-1-yl)-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine?
The InChIKey is AVHSMFCFMOFPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-16-6-5-13-26(14-16)22-20(27(28)29)21(23-15-24-22)25-17-9-11-19(12-10-17)30-18-7-3-2-4-8-18/h2-4,7-12,15-16H,5-6,13-14H2,1H3,(H,23,24,25).
What are the key properties of 6-(3-methylpiperidin-1-yl)-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine?
6-(3-methylpiperidin-1-yl)-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine has a molecular weight of 405.46 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylpiperidin-1-yl)-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 23492028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).