6-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-(3-nitrophenyl)pyrimidin-4-amine

C17H21N5O4S — CID 133274248

IUPAC6-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-(3-nitrophenyl)pyrimidin-4-amine
SMILESCc1cc(NC2CCCN(S(C)(=O)=O)C2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H21N5O4S/c1-12-9-16(19-14-6-4-8-21(11-14)27(2,25)26)20-17(18-12)13-5-3-7-15(10-13)22(23)24/h3,5,7,9-10,14H,4,6,8,11H2,1-2H3,(H,18,19,20)
InChIKeyLYFXOIJVQTZGQO-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.20
Rot. Bonds5

About 6-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-(3-nitrophenyl)pyrimidin-4-amine

6-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-(3-nitrophenyl)pyrimidin-4-amine (PubChem CID 133274248) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 6-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-(3-nitrophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-(3-nitrophenyl)pyrimidin-4-amine
PubChem CID133274248
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Name6-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-(3-nitrophenyl)pyrimidin-4-amine
SMILESCc1cc(NC2CCCN(S(C)(=O)=O)C2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H21N5O4S/c1-12-9-16(19-14-6-4-8-21(11-14)27(2,25)26)20-17(18-12)13-5-3-7-15(10-13)22(23)24/h3,5,7,9-10,14H,4,6,8,11H2,1-2H3,(H,18,19,20)
InChIKeyLYFXOIJVQTZGQO-UHFFFAOYSA-N
XLogP2.20
TPSA118.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.20
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-methyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133296105
2,6-dimethyl-N-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-amine
CID 47406249
N-cyclohex-3-en-1-yl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133311735
N-(1-methylsulfonylpiperidin-3-yl)-5-nitropyridin-2-amine
CID 47077189
1-methylsulfonyl-N-(4-nitrophenyl)piperidin-3-amine
CID 47406229
N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 133301843
6-methyl-2-(3-nitrophenyl)-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrimidin-4-amine
CID 133305893
6-methyl-2-(3-nitrophenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-amine
CID 133378040
4-(2-cyclobutylpyrrolidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133301674
6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 55735395
4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 55827189
N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 97209341

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-(3-nitrophenyl)pyrimidin-4-amine?
The IUPAC name of 6-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-(3-nitrophenyl)pyrimidin-4-amine (CID 133274248) is 6-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-(3-nitrophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-(3-nitrophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-(3-nitrophenyl)pyrimidin-4-amine is Cc1cc(NC2CCCN(S(C)(=O)=O)C2)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-(3-nitrophenyl)pyrimidin-4-amine?
The InChIKey is LYFXOIJVQTZGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-12-9-16(19-14-6-4-8-21(11-14)27(2,25)26)20-17(18-12)13-5-3-7-15(10-13)22(23)24/h3,5,7,9-10,14H,4,6,8,11H2,1-2H3,(H,18,19,20).
What are the key properties of 6-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-(3-nitrophenyl)pyrimidin-4-amine?
6-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-(3-nitrophenyl)pyrimidin-4-amine has a molecular weight of 391.45 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-(3-nitrophenyl)pyrimidin-4-amine is sourced from PubChem (CID 133274248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).