2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide

C20H20ClN5O4S — CID 18561720

IUPAC2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide
SMILESCC(=O)C(Sc1nc(-c2cccc(Cl)c2)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N(C)C
InChIInChI=1S/C20H20ClN5O4S/c1-10(27)14(19(29)24(2)3)31-17-13-16(25(4)20(30)26(5)18(13)28)22-15(23-17)11-7-6-8-12(21)9-11/h6-9,14H,1-5H3
InChIKeyGPTNIYJJYFUFIT-UHFFFAOYSA-N
MW461.93 g/mol
LogP1.49
Rot. Bonds5

About 2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide

2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide (PubChem CID 18561720) has the molecular formula C20H20ClN5O4S and a molecular weight of 461.93 g/mol. Its IUPAC name is 2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide.

Molecular Properties

Compound Name2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide
PubChem CID18561720
Molecular FormulaC20H20ClN5O4S
Molecular Weight461.93 g/mol
Exact Mass461.09
IUPAC Name2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide
SMILESCC(=O)C(Sc1nc(-c2cccc(Cl)c2)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N(C)C
InChIInChI=1S/C20H20ClN5O4S/c1-10(27)14(19(29)24(2)3)31-17-13-16(25(4)20(30)26(5)18(13)28)22-15(23-17)11-7-6-8-12(21)9-11/h6-9,14H,1-5H3
InChIKeyGPTNIYJJYFUFIT-UHFFFAOYSA-N
XLogP1.49
TPSA107.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide?
The IUPAC name of 2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide (CID 18561720) is 2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide.
What is the SMILES notation for 2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide?
The canonical SMILES for 2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide is CC(=O)C(Sc1nc(-c2cccc(Cl)c2)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N(C)C.
What is the InChIKey of 2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide?
The InChIKey is GPTNIYJJYFUFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O4S/c1-10(27)14(19(29)24(2)3)31-17-13-16(25(4)20(30)26(5)18(13)28)22-15(23-17)11-7-6-8-12(21)9-11/h6-9,14H,1-5H3.
What are the key properties of 2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide?
2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide has a molecular weight of 461.93 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide is sourced from PubChem (CID 18561720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).