2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide

C26H35N5O3S — CID 16544474

IUPAC2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C26H35N5O3S/c1-14(2)16-11-10-12-17(15(3)4)20(16)27-18(32)13-35-22-19-21(28-24(29-22)26(5,6)7)30(8)25(34)31(9)23(19)33/h10-12,14-15H,13H2,1-9H3,(H,27,32)
InChIKeyDAJXPAFIWGZOJO-UHFFFAOYSA-N
MW497.67 g/mol
LogP4.30
Rot. Bonds6

About 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide

2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 16544474) has the molecular formula C26H35N5O3S and a molecular weight of 497.67 g/mol. Its IUPAC name is 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID16544474
Molecular FormulaC26H35N5O3S
Molecular Weight497.67 g/mol
Exact Mass497.25
IUPAC Name2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C26H35N5O3S/c1-14(2)16-11-10-12-17(15(3)4)20(16)27-18(32)13-35-22-19-21(28-24(29-22)26(5,6)7)30(8)25(34)31(9)23(19)33/h10-12,14-15H,13H2,1-9H3,(H,27,32)
InChIKeyDAJXPAFIWGZOJO-UHFFFAOYSA-N
XLogP4.30
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide (CID 16544474) is 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is DAJXPAFIWGZOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3S/c1-14(2)16-11-10-12-17(15(3)4)20(16)27-18(32)13-35-22-19-21(28-24(29-22)26(5,6)7)30(8)25(34)31(9)23(19)33/h10-12,14-15H,13H2,1-9H3,(H,27,32).
What are the key properties of 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide?
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 497.67 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 16544474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).