N-cyclopentyl-2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide

C20H29N5O3S — CID 7158950

IUPACN-cyclopentyl-2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCn1c(=O)c2c(SCC(=O)NC3CCCC3)nc(CC(C)(C)C)nc2n(C)c1=O
InChIInChI=1S/C20H29N5O3S/c1-20(2,3)10-13-22-16-15(18(27)25(5)19(28)24(16)4)17(23-13)29-11-14(26)21-12-8-6-7-9-12/h12H,6-11H2,1-5H3,(H,21,26)
InChIKeyUYNHVWDZBFVBAX-UHFFFAOYSA-N
MW419.55 g/mol
LogP1.77
Rot. Bonds5

About N-cyclopentyl-2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide

N-cyclopentyl-2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 7158950) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-cyclopentyl-2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID7158950
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC NameN-cyclopentyl-2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCn1c(=O)c2c(SCC(=O)NC3CCCC3)nc(CC(C)(C)C)nc2n(C)c1=O
InChIInChI=1S/C20H29N5O3S/c1-20(2,3)10-13-22-16-15(18(27)25(5)19(28)24(16)4)17(23-13)29-11-14(26)21-12-8-6-7-9-12/h12H,6-11H2,1-5H3,(H,21,26)
InChIKeyUYNHVWDZBFVBAX-UHFFFAOYSA-N
XLogP1.77
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of N-cyclopentyl-2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (CID 7158950) is N-cyclopentyl-2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for N-cyclopentyl-2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for N-cyclopentyl-2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is Cn1c(=O)c2c(SCC(=O)NC3CCCC3)nc(CC(C)(C)C)nc2n(C)c1=O.
What is the InChIKey of N-cyclopentyl-2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is UYNHVWDZBFVBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-20(2,3)10-13-22-16-15(18(27)25(5)19(28)24(16)4)17(23-13)29-11-14(26)21-12-8-6-7-9-12/h12H,6-11H2,1-5H3,(H,21,26).
What are the key properties of N-cyclopentyl-2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
N-cyclopentyl-2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 419.55 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 7158950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).