N-(5-chloro-2-methoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide

C22H26ClN5O4S — CID 16520518

IUPACN-(5-chloro-2-methoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)Sc1nc(C)nc2c1c(=O)n(C)c(=O)n2CC(C)C
InChIInChI=1S/C22H26ClN5O4S/c1-11(2)10-28-18-17(21(30)27(5)22(28)31)20(25-13(4)24-18)33-12(3)19(29)26-15-9-14(23)7-8-16(15)32-6/h7-9,11-12H,10H2,1-6H3,(H,26,29)
InChIKeyOBIKKPFRSFIFNI-UHFFFAOYSA-N
MW492.00 g/mol
LogP3.24
Rot. Bonds7

About N-(5-chloro-2-methoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide

N-(5-chloro-2-methoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide (PubChem CID 16520518) has the molecular formula C22H26ClN5O4S and a molecular weight of 492.00 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide
PubChem CID16520518
Molecular FormulaC22H26ClN5O4S
Molecular Weight492.00 g/mol
Exact Mass491.14
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)Sc1nc(C)nc2c1c(=O)n(C)c(=O)n2CC(C)C
InChIInChI=1S/C22H26ClN5O4S/c1-11(2)10-28-18-17(21(30)27(5)22(28)31)20(25-13(4)24-18)33-12(3)19(29)26-15-9-14(23)7-8-16(15)32-6/h7-9,11-12H,10H2,1-6H3,(H,26,29)
InChIKeyOBIKKPFRSFIFNI-UHFFFAOYSA-N
XLogP3.24
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(5-chloro-2-methoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide 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

2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-fluorophenyl)propanamide
CID 17439496
(2S)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 40795272
2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 16520530
(2S)-N-(cyclohexylmethyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide
CID 40818137
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7224530
N-(3,5-dimethoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 16520633
5-[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16520491
2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 16520569
methyl 3-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanoate
CID 17411150
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 40811729
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 7415744
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426825

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide (CID 16520518) is N-(5-chloro-2-methoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide is COc1ccc(Cl)cc1NC(=O)C(C)Sc1nc(C)nc2c1c(=O)n(C)c(=O)n2CC(C)C.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide?
The InChIKey is OBIKKPFRSFIFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O4S/c1-11(2)10-28-18-17(21(30)27(5)22(28)31)20(25-13(4)24-18)33-12(3)19(29)26-15-9-14(23)7-8-16(15)32-6/h7-9,11-12H,10H2,1-6H3,(H,26,29).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide?
N-(5-chloro-2-methoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide has a molecular weight of 492.00 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide is sourced from PubChem (CID 16520518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).