N-benzyl-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-propan-2-ylacetamide

C24H31N5O3S — CID 4825786

IUPACN-benzyl-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-propan-2-ylacetamide
SMILESCC(C)N(Cc1ccccc1)C(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C24H31N5O3S/c1-15(2)29(13-16-11-9-8-10-12-16)17(30)14-33-20-18-19(25-22(26-20)24(3,4)5)27(6)23(32)28(7)21(18)31/h8-12,15H,13-14H2,1-7H3
InChIKeySEZJUTBNKGCRKZ-UHFFFAOYSA-N
MW469.61 g/mol
LogP2.85
Rot. Bonds6

About N-benzyl-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-propan-2-ylacetamide

N-benzyl-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-propan-2-ylacetamide (PubChem CID 4825786) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-benzyl-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-propan-2-ylacetamide
PubChem CID4825786
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC NameN-benzyl-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-propan-2-ylacetamide
SMILESCC(C)N(Cc1ccccc1)C(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C24H31N5O3S/c1-15(2)29(13-16-11-9-8-10-12-16)17(30)14-33-20-18-19(25-22(26-20)24(3,4)5)27(6)23(32)28(7)21(18)31/h8-12,15H,13-14H2,1-7H3
InChIKeySEZJUTBNKGCRKZ-UHFFFAOYSA-N
XLogP2.85
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-propan-2-ylacetamide?
The IUPAC name of N-benzyl-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-propan-2-ylacetamide (CID 4825786) is N-benzyl-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-propan-2-ylacetamide.
What is the SMILES notation for N-benzyl-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-propan-2-ylacetamide?
The canonical SMILES for N-benzyl-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-propan-2-ylacetamide is CC(C)N(Cc1ccccc1)C(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-benzyl-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-propan-2-ylacetamide?
The InChIKey is SEZJUTBNKGCRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-15(2)29(13-16-11-9-8-10-12-16)17(30)14-33-20-18-19(25-22(26-20)24(3,4)5)27(6)23(32)28(7)21(18)31/h8-12,15H,13-14H2,1-7H3.
What are the key properties of N-benzyl-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-propan-2-ylacetamide?
N-benzyl-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-propan-2-ylacetamide has a molecular weight of 469.61 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-propan-2-ylacetamide is sourced from PubChem (CID 4825786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).