1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

C27H34ClN5O2S — CID 163434439

IUPAC1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1CCc1cnc(NC2CCC(N(C)C)CC2)nc1
InChIInChI=1S/C27H34ClN5O2S/c1-19-21(10-11-23(31-19)18-36(34,35)26-7-5-4-6-25(26)28)9-8-20-16-29-27(30-17-20)32-22-12-14-24(15-13-22)33(2)3/h4-7,10-11,16-17,22,24H,8-9,12-15,18H2,1-3H3,(H,29,30,32)
InChIKeyATGBNTXRIRHLSS-UHFFFAOYSA-N
MW528.12 g/mol
LogP4.88
Rot. Bonds9

About 1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 163434439) has the molecular formula C27H34ClN5O2S and a molecular weight of 528.12 g/mol. Its IUPAC name is 1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID163434439
Molecular FormulaC27H34ClN5O2S
Molecular Weight528.12 g/mol
Exact Mass527.21
IUPAC Name1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1CCc1cnc(NC2CCC(N(C)C)CC2)nc1
InChIInChI=1S/C27H34ClN5O2S/c1-19-21(10-11-23(31-19)18-36(34,35)26-7-5-4-6-25(26)28)9-8-20-16-29-27(30-17-20)32-22-12-14-24(15-13-22)33(2)3/h4-7,10-11,16-17,22,24H,8-9,12-15,18H2,1-3H3,(H,29,30,32)
InChIKeyATGBNTXRIRHLSS-UHFFFAOYSA-N
XLogP4.88
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.12
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The IUPAC name of 1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 163434439) is 1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is Cc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1CCc1cnc(NC2CCC(N(C)C)CC2)nc1.
What is the InChIKey of 1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is ATGBNTXRIRHLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O2S/c1-19-21(10-11-23(31-19)18-36(34,35)26-7-5-4-6-25(26)28)9-8-20-16-29-27(30-17-20)32-22-12-14-24(15-13-22)33(2)3/h4-7,10-11,16-17,22,24H,8-9,12-15,18H2,1-3H3,(H,29,30,32).
What are the key properties of 1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 528.12 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 163434439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).