[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]-methylsulfonylazanide

C20H24ClN6O3S- — CID 142058577

IUPAC[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]-methylsulfonylazanide
SMILESCN1C(=O)N(c2ccccc2Cl)Cc2cnc(NC3CCC([N-]S(C)(=O)=O)CC3)nc21
InChIInChI=1S/C20H24ClN6O3S/c1-26-18-13(12-27(20(26)28)17-6-4-3-5-16(17)21)11-22-19(24-18)23-14-7-9-15(10-8-14)25-31(2,29)30/h3-6,11,14-15H,7-10,12H2,1-2H3,(H,22,23,24)/q-1
InChIKeyMZZJYCRQSLUBSD-UHFFFAOYSA-N
MW463.97 g/mol
LogP3.76
Rot. Bonds5

About [4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]-methylsulfonylazanide

[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]-methylsulfonylazanide (PubChem CID 142058577) has the molecular formula C20H24ClN6O3S- and a molecular weight of 463.97 g/mol. Its IUPAC name is [4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]-methylsulfonylazanide.

Molecular Properties

Compound Name[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]-methylsulfonylazanide
PubChem CID142058577
Molecular FormulaC20H24ClN6O3S-
Molecular Weight463.97 g/mol
Exact Mass463.13
IUPAC Name[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]-methylsulfonylazanide
SMILESCN1C(=O)N(c2ccccc2Cl)Cc2cnc(NC3CCC([N-]S(C)(=O)=O)CC3)nc21
InChIInChI=1S/C20H24ClN6O3S/c1-26-18-13(12-27(20(26)28)17-6-4-3-5-16(17)21)11-22-19(24-18)23-14-7-9-15(10-8-14)25-31(2,29)30/h3-6,11,14-15H,7-10,12H2,1-2H3,(H,22,23,24)/q-1
InChIKeyMZZJYCRQSLUBSD-UHFFFAOYSA-N
XLogP3.76
TPSA109.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]-methylsulfonylazanide?
The IUPAC name of [4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]-methylsulfonylazanide (CID 142058577) is [4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]-methylsulfonylazanide.
What is the SMILES notation for [4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]-methylsulfonylazanide?
The canonical SMILES for [4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]-methylsulfonylazanide is CN1C(=O)N(c2ccccc2Cl)Cc2cnc(NC3CCC([N-]S(C)(=O)=O)CC3)nc21.
What is the InChIKey of [4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]-methylsulfonylazanide?
The InChIKey is MZZJYCRQSLUBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN6O3S/c1-26-18-13(12-27(20(26)28)17-6-4-3-5-16(17)21)11-22-19(24-18)23-14-7-9-15(10-8-14)25-31(2,29)30/h3-6,11,14-15H,7-10,12H2,1-2H3,(H,22,23,24)/q-1.
What are the key properties of [4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]-methylsulfonylazanide?
[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]-methylsulfonylazanide has a molecular weight of 463.97 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]-methylsulfonylazanide is sourced from PubChem (CID 142058577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).