4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide

C25H34N4O3S — CID 159682083

IUPAC4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C)ccc1CC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIInChI=1S/C25H34N4O3S/c1-18-13-22(33(31,32)28(2)3)12-11-20(18)14-24(30)23-15-25(27-17-26-23)29(16-19-9-10-19)21-7-5-4-6-8-21/h11-13,15,17,19,21H,4-10,14,16H2,1-3H3
InChIKeyTUFWKDNVVSLYEX-UHFFFAOYSA-N
MW470.64 g/mol
LogP4.01
Rot. Bonds9

About 4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide

4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide (PubChem CID 159682083) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is 4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide
PubChem CID159682083
Molecular FormulaC25H34N4O3S
Molecular Weight470.64 g/mol
Exact Mass470.24
IUPAC Name4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C)ccc1CC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIInChI=1S/C25H34N4O3S/c1-18-13-22(33(31,32)28(2)3)12-11-20(18)14-24(30)23-15-25(27-17-26-23)29(16-19-9-10-19)21-7-5-4-6-8-21/h11-13,15,17,19,21H,4-10,14,16H2,1-3H3
InChIKeyTUFWKDNVVSLYEX-UHFFFAOYSA-N
XLogP4.01
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[6-[cyclohexyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide
CID 159541453
2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonyl-methylamino]acetic acid
CID 59447014
ethyl 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]butanoate
CID 67529929
4-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]butanoic acid;4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide;1-[6-[cyclohexyl(2-methoxyethyl)amino]pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;6-cyclohexyloxy-N-(2-methyl-4-sulfamoylphenyl)pyrimidine-4-carboxamide;1-[6-(dipropylamino)pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;2-(1H-indazol-5-yl)-1-[6-[propan-2-yl(propyl)amino]pyrimidin-4-yl]ethanone
CID 159682079
6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(2-methoxyethylamino)sulfanyl-2-methylphenyl]pyrimidine-4-carboxamide
CID 143759110
1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 153100320
6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-[(3-methoxypropanoylamino)methyl]phenyl]pyrimidine-4-carboxamide
CID 59446925
methyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]-2-methylpropanoate
CID 25182927
6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-4-carboxamide
CID 59446966
4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid
CID 59447110
tert-butyl 3-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylpropanoate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(hydroxymethyl)phenyl]pyrimidine-4-carboxamide;ethyl 2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-1-yl]acetate;methyl 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoate;methyl 4-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylbutanoate
CID 159045515
2-chloro-N-(cyclohexylmethyl)-5-(dimethylsulfamoyl)-N-methylbenzamide
CID 36520929

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide?
The IUPAC name of 4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide (CID 159682083) is 4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide?
The canonical SMILES for 4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(C)C)ccc1CC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1.
What is the InChIKey of 4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide?
The InChIKey is TUFWKDNVVSLYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-18-13-22(33(31,32)28(2)3)12-11-20(18)14-24(30)23-15-25(27-17-26-23)29(16-19-9-10-19)21-7-5-4-6-8-21/h11-13,15,17,19,21H,4-10,14,16H2,1-3H3.
What are the key properties of 4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide?
4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide has a molecular weight of 470.64 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide is sourced from PubChem (CID 159682083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).