6-methyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-(3-nitrophenyl)pyrimidin-4-amine

C19H25N5O4S — CID 133296105

IUPAC6-methyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-(3-nitrophenyl)pyrimidin-4-amine
SMILESCc1cc(NC2CCN(CCS(C)(=O)=O)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H25N5O4S/c1-14-12-18(21-16-6-8-23(9-7-16)10-11-29(2,27)28)22-19(20-14)15-4-3-5-17(13-15)24(25)26/h3-5,12-13,16H,6-11H2,1-2H3,(H,20,21,22)
InChIKeyBPKFOCHIMDZADZ-UHFFFAOYSA-N
MW419.51 g/mol
LogP2.28
Rot. Bonds7

About 6-methyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-(3-nitrophenyl)pyrimidin-4-amine

6-methyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-(3-nitrophenyl)pyrimidin-4-amine (PubChem CID 133296105) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is 6-methyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-(3-nitrophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-(3-nitrophenyl)pyrimidin-4-amine
PubChem CID133296105
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC Name6-methyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-(3-nitrophenyl)pyrimidin-4-amine
SMILESCc1cc(NC2CCN(CCS(C)(=O)=O)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H25N5O4S/c1-14-12-18(21-16-6-8-23(9-7-16)10-11-29(2,27)28)22-19(20-14)15-4-3-5-17(13-15)24(25)26/h3-5,12-13,16H,6-11H2,1-2H3,(H,20,21,22)
InChIKeyBPKFOCHIMDZADZ-UHFFFAOYSA-N
XLogP2.28
TPSA118.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methylsulfonylpiperidin-3-yl)-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133274248
6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 55735395
N-cyclohex-3-en-1-yl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133311735
N-(2-methyl-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 71865369
N-(2-bromo-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 133321524
6-methyl-2-(3-nitrophenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-amine
CID 133378040
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
N-(3-fluoro-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 56804320
2,2,2-trifluoro-1-[4-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
CID 133346925
4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 52675329
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-(2-methylsulfonylethyl)piperidin-4-yl]-2-(3-nitrophenyl)pyrimidin-4-amine?
The IUPAC name of 6-methyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-(3-nitrophenyl)pyrimidin-4-amine (CID 133296105) is 6-methyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-(3-nitrophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-methyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-(3-nitrophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-methyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-(3-nitrophenyl)pyrimidin-4-amine is Cc1cc(NC2CCN(CCS(C)(=O)=O)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-methyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-(3-nitrophenyl)pyrimidin-4-amine?
The InChIKey is BPKFOCHIMDZADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S/c1-14-12-18(21-16-6-8-23(9-7-16)10-11-29(2,27)28)22-19(20-14)15-4-3-5-17(13-15)24(25)26/h3-5,12-13,16H,6-11H2,1-2H3,(H,20,21,22).
What are the key properties of 6-methyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-(3-nitrophenyl)pyrimidin-4-amine?
6-methyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-(3-nitrophenyl)pyrimidin-4-amine has a molecular weight of 419.51 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-(3-nitrophenyl)pyrimidin-4-amine is sourced from PubChem (CID 133296105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).