7-benzylsulfonyl-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C45H53Cl2N11O5S — CID 162132047

IUPAC7-benzylsulfonyl-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCN(C)CCN1C(=O)N(c2ccccc2Cl)Cc2cnc(NC3CCC(O)CC3)nc21.CN(C)CCN1C(=O)N(c2ccccc2Cl)Cc2cnc(S(=O)(=O)Cc3ccccc3)nc21
InChIInChI=1S/C23H24ClN5O3S.C22H29ClN6O2/c1-27(2)12-13-28-21-18(15-29(23(28)30)20-11-7-6-10-19(20)24)14-25-22(26-21)33(31,32)16-17-8-4-3-5-9-17;1-27(2)11-12-28-20-15(14-29(22(28)31)19-6-4-3-5-18(19)23)13-24-21(26-20)25-16-7-9-17(30)10-8-16/h3-11,14H,12-13,15-16H2,1-2H3;3-6,13,16-17,30H,7-12,14H2,1-2H3,(H,24,25,26)
InChIKeyZIUCTDJEHDWNCT-UHFFFAOYSA-N
MW930.96 g/mol
LogP6.97
Rot. Bonds13

About 7-benzylsulfonyl-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one

7-benzylsulfonyl-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 162132047) has the molecular formula C45H53Cl2N11O5S and a molecular weight of 930.96 g/mol. Its IUPAC name is 7-benzylsulfonyl-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-benzylsulfonyl-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID162132047
Molecular FormulaC45H53Cl2N11O5S
Molecular Weight930.96 g/mol
Exact Mass929.33
IUPAC Name7-benzylsulfonyl-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCN(C)CCN1C(=O)N(c2ccccc2Cl)Cc2cnc(NC3CCC(O)CC3)nc21.CN(C)CCN1C(=O)N(c2ccccc2Cl)Cc2cnc(S(=O)(=O)Cc3ccccc3)nc21
InChIInChI=1S/C23H24ClN5O3S.C22H29ClN6O2/c1-27(2)12-13-28-21-18(15-29(23(28)30)20-11-7-6-10-19(20)24)14-25-22(26-21)33(31,32)16-17-8-4-3-5-9-17;1-27(2)11-12-28-20-15(14-29(22(28)31)19-6-4-3-5-18(19)23)13-24-21(26-20)25-16-7-9-17(30)10-8-16/h3-11,14H,12-13,15-16H2,1-2H3;3-6,13,16-17,30H,7-12,14H2,1-2H3,(H,24,25,26)
InChIKeyZIUCTDJEHDWNCT-UHFFFAOYSA-N
XLogP6.97
TPSA171.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.96
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 7-benzylsulfonyl-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-benzylsulfonyl-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-benzylsulfonyl-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 162132047) is 7-benzylsulfonyl-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 7-benzylsulfonyl-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-benzylsulfonyl-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is CN(C)CCN1C(=O)N(c2ccccc2Cl)Cc2cnc(NC3CCC(O)CC3)nc21.CN(C)CCN1C(=O)N(c2ccccc2Cl)Cc2cnc(S(=O)(=O)Cc3ccccc3)nc21.
What is the InChIKey of 7-benzylsulfonyl-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is ZIUCTDJEHDWNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3S.C22H29ClN6O2/c1-27(2)12-13-28-21-18(15-29(23(28)30)20-11-7-6-10-19(20)24)14-25-22(26-21)33(31,32)16-17-8-4-3-5-9-17;1-27(2)11-12-28-20-15(14-29(22(28)31)19-6-4-3-5-18(19)23)13-24-21(26-20)25-16-7-9-17(30)10-8-16/h3-11,14H,12-13,15-16H2,1-2H3;3-6,13,16-17,30H,7-12,14H2,1-2H3,(H,24,25,26).
What are the key properties of 7-benzylsulfonyl-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
7-benzylsulfonyl-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 930.96 g/mol, XLogP of 6.97, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylsulfonyl-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 162132047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).