tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate

C23H27Cl2N5O7S — CID 137491226

IUPACtert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(S(C)(=O)=O)nc3N(C3CN(C(=O)OC(C)(C)C)C3)C2=O)c1Cl
InChIInChI=1S/C23H27Cl2N5O7S/c1-23(2,3)37-22(32)28-10-13(11-28)30-19-12(8-26-20(27-19)38(6,33)34)9-29(21(30)31)18-16(24)14(35-4)7-15(36-5)17(18)25/h7-8,13H,9-11H2,1-6H3
InChIKeySEKQGRVAALULKF-UHFFFAOYSA-N
MW588.47 g/mol
LogP3.77
Rot. Bonds5

About tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate (PubChem CID 137491226) has the molecular formula C23H27Cl2N5O7S and a molecular weight of 588.47 g/mol. Its IUPAC name is tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate
PubChem CID137491226
Molecular FormulaC23H27Cl2N5O7S
Molecular Weight588.47 g/mol
Exact Mass587.10
IUPAC Nametert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(S(C)(=O)=O)nc3N(C3CN(C(=O)OC(C)(C)C)C3)C2=O)c1Cl
InChIInChI=1S/C23H27Cl2N5O7S/c1-23(2,3)37-22(32)28-10-13(11-28)30-19-12(8-26-20(27-19)38(6,33)34)9-29(21(30)31)18-16(24)14(35-4)7-15(36-5)17(18)25/h7-8,13H,9-11H2,1-6H3
InChIKeySEKQGRVAALULKF-UHFFFAOYSA-N
XLogP3.77
TPSA131.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate
CID 137491220
tert-butyl 3-[[3-(2-chloro-5-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate
CID 144708995
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 135317756
tert-butyl (5S)-6-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 153213724
3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18444911
tert-butyl 2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 124518676
7-anilino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 135316977
tert-butyl (4S)-4-[7-methylsulfonyl-2-oxo-1-[(3S)-oxolan-3-yl]-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 170155658
tert-butyl (3R)-3-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 166590582
3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(3,5-difluoroanilino)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 135317122
3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18444942
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(1-methylpyrazol-3-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 135318528

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate (CID 137491226) is tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate is COc1cc(OC)c(Cl)c(N2Cc3cnc(S(C)(=O)=O)nc3N(C3CN(C(=O)OC(C)(C)C)C3)C2=O)c1Cl.
What is the InChIKey of tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate?
The InChIKey is SEKQGRVAALULKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N5O7S/c1-23(2,3)37-22(32)28-10-13(11-28)30-19-12(8-26-20(27-19)38(6,33)34)9-29(21(30)31)18-16(24)14(35-4)7-15(36-5)17(18)25/h7-8,13H,9-11H2,1-6H3.
What are the key properties of tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate has a molecular weight of 588.47 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 137491226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).