6-(2-chlorophenyl)-2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidine

C20H26ClN7O3S — CID 23381143

IUPAC6-(2-chlorophenyl)-2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidine
SMILESCN(C)S(=O)(=O)NC1CCC(Nc2ncc3c(n2)NC(=O)N(c2ccccc2Cl)C3)CC1
InChIInChI=1S/C20H26ClN7O3S/c1-27(2)32(30,31)26-15-9-7-14(8-10-15)23-19-22-11-13-12-28(20(29)25-18(13)24-19)17-6-4-3-5-16(17)21/h3-6,11,14-15,26H,7-10,12H2,1-2H3,(H2,22,23,24,25,29)
InChIKeyVXTRVSJJOHSWFJ-UHFFFAOYSA-N
MW479.99 g/mol
LogP2.80
Rot. Bonds6

About 6-(2-chlorophenyl)-2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidine

6-(2-chlorophenyl)-2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidine (PubChem CID 23381143) has the molecular formula C20H26ClN7O3S and a molecular weight of 479.99 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidine.

Molecular Properties

Compound Name6-(2-chlorophenyl)-2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidine
PubChem CID23381143
Molecular FormulaC20H26ClN7O3S
Molecular Weight479.99 g/mol
Exact Mass479.15
IUPAC Name6-(2-chlorophenyl)-2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidine
SMILESCN(C)S(=O)(=O)NC1CCC(Nc2ncc3c(n2)NC(=O)N(c2ccccc2Cl)C3)CC1
InChIInChI=1S/C20H26ClN7O3S/c1-27(2)32(30,31)26-15-9-7-14(8-10-15)23-19-22-11-13-12-28(20(29)25-18(13)24-19)17-6-4-3-5-16(17)21/h3-6,11,14-15,26H,7-10,12H2,1-2H3,(H2,22,23,24,25,29)
InChIKeyVXTRVSJJOHSWFJ-UHFFFAOYSA-N
XLogP2.80
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidine?
The IUPAC name of 6-(2-chlorophenyl)-2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidine (CID 23381143) is 6-(2-chlorophenyl)-2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidine.
What is the SMILES notation for 6-(2-chlorophenyl)-2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidine?
The canonical SMILES for 6-(2-chlorophenyl)-2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidine is CN(C)S(=O)(=O)NC1CCC(Nc2ncc3c(n2)NC(=O)N(c2ccccc2Cl)C3)CC1.
What is the InChIKey of 6-(2-chlorophenyl)-2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidine?
The InChIKey is VXTRVSJJOHSWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN7O3S/c1-27(2)32(30,31)26-15-9-7-14(8-10-15)23-19-22-11-13-12-28(20(29)25-18(13)24-19)17-6-4-3-5-16(17)21/h3-6,11,14-15,26H,7-10,12H2,1-2H3,(H2,22,23,24,25,29).
What are the key properties of 6-(2-chlorophenyl)-2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidine?
6-(2-chlorophenyl)-2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidine has a molecular weight of 479.99 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidine is sourced from PubChem (CID 23381143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).