6-(azepan-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine

C16H20N6O2 — CID 23483712

IUPAC6-(azepan-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
SMILESCc1ccnc(Nc2ncnc(N3CCCCCC3)c2[N+](=O)[O-])c1
InChIInChI=1S/C16H20N6O2/c1-12-6-7-17-13(10-12)20-15-14(22(23)24)16(19-11-18-15)21-8-4-2-3-5-9-21/h6-7,10-11H,2-5,8-9H2,1H3,(H,17,18,19,20)
InChIKeyNAOUGXHLNOWUTP-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.21
Rot. Bonds4

About 6-(azepan-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine

6-(azepan-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine (PubChem CID 23483712) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
PubChem CID23483712
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name6-(azepan-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
SMILESCc1ccnc(Nc2ncnc(N3CCCCCC3)c2[N+](=O)[O-])c1
InChIInChI=1S/C16H20N6O2/c1-12-6-7-17-13(10-12)20-15-14(22(23)24)16(19-11-18-15)21-8-4-2-3-5-9-21/h6-7,10-11H,2-5,8-9H2,1H3,(H,17,18,19,20)
InChIKeyNAOUGXHLNOWUTP-UHFFFAOYSA-N
XLogP3.21
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.21
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'}

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Related Compounds

6-(2-methylpiperidin-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23483725
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23483860
N-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489390
6-(azepan-1-yl)-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidin-4-amine
CID 23480326
6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23489763
6-(azepan-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 23489779
N-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23485427
N-(2,4-dichlorophenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489406
5-nitro-N-propan-2-yl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23487470
6-N-(2,4-dimethylphenyl)-4-N-(4-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23483745
6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine
CID 23489743
5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23489205

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(azepan-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine (CID 23483712) is 6-(azepan-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(azepan-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(azepan-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine is Cc1ccnc(Nc2ncnc(N3CCCCCC3)c2[N+](=O)[O-])c1.
What is the InChIKey of 6-(azepan-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine?
The InChIKey is NAOUGXHLNOWUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-12-6-7-17-13(10-12)20-15-14(22(23)24)16(19-11-18-15)21-8-4-2-3-5-9-21/h6-7,10-11H,2-5,8-9H2,1H3,(H,17,18,19,20).
What are the key properties of 6-(azepan-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine?
6-(azepan-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine has a molecular weight of 328.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23483712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).