6-(azepan-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine

C18H23N5O2 — CID 23489779

IUPAC6-(azepan-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
SMILESCc1ccc(CNc2ncnc(N3CCCCCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H23N5O2/c1-14-6-8-15(9-7-14)12-19-17-16(23(24)25)18(21-13-20-17)22-10-4-2-3-5-11-22/h6-9,13H,2-5,10-12H2,1H3,(H,19,20,21)
InChIKeyGYOTWUUQDXXPOI-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.69
Rot. Bonds5

About 6-(azepan-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine

6-(azepan-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine (PubChem CID 23489779) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
PubChem CID23489779
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name6-(azepan-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
SMILESCc1ccc(CNc2ncnc(N3CCCCCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H23N5O2/c1-14-6-8-15(9-7-14)12-19-17-16(23(24)25)18(21-13-20-17)22-10-4-2-3-5-11-22/h6-9,13H,2-5,10-12H2,1H3,(H,19,20,21)
InChIKeyGYOTWUUQDXXPOI-UHFFFAOYSA-N
XLogP3.69
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.69
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

methyl 1-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 22534674
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 22534661
6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine
CID 23481020
4-N-tert-butyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23478760
4-N-[(4-chlorophenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22534610
N-(furan-2-ylmethyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23489184
N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 23488217
6-(azepan-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23483712
N-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489390
4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494657
6-(azepan-1-yl)-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidin-4-amine
CID 23480326
N-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23488078

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(azepan-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine (CID 23489779) is 6-(azepan-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(azepan-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(azepan-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine is Cc1ccc(CNc2ncnc(N3CCCCCC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-(azepan-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine?
The InChIKey is GYOTWUUQDXXPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-14-6-8-15(9-7-14)12-19-17-16(23(24)25)18(21-13-20-17)22-10-4-2-3-5-11-22/h6-9,13H,2-5,10-12H2,1H3,(H,19,20,21).
What are the key properties of 6-(azepan-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine?
6-(azepan-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine has a molecular weight of 341.42 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23489779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).