2-[(7-cyclohexyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide

C16H22N5O3S+ — CID 73450964

IUPAC2-[(7-cyclohexyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide
SMILESCN1C(=O)C2C(SCC(N)=O)=NC(C3CCCCC3)=NC2=[N+](C)C1=O
InChIInChI=1S/C16H21N5O3S/c1-20-13-11(15(23)21(2)16(20)24)14(25-8-10(17)22)19-12(18-13)9-6-4-3-5-7-9/h9,11H,3-8H2,1-2H3,(H-,17,22)/p+1
InChIKeyGKCJFDAJGZWDBT-UHFFFAOYSA-O
MW364.45 g/mol
LogP0.84
Rot. Bonds3

About 2-[(7-cyclohexyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide

2-[(7-cyclohexyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide (PubChem CID 73450964) has the molecular formula C16H22N5O3S+ and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[(7-cyclohexyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(7-cyclohexyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide
PubChem CID73450964
Molecular FormulaC16H22N5O3S+
Molecular Weight364.45 g/mol
Exact Mass364.14
IUPAC Name2-[(7-cyclohexyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide
SMILESCN1C(=O)C2C(SCC(N)=O)=NC(C3CCCCC3)=NC2=[N+](C)C1=O
InChIInChI=1S/C16H21N5O3S/c1-20-13-11(15(23)21(2)16(20)24)14(25-8-10(17)22)19-12(18-13)9-6-4-3-5-7-9/h9,11H,3-8H2,1-2H3,(H-,17,22)/p+1
InChIKeyGKCJFDAJGZWDBT-UHFFFAOYSA-O
XLogP0.84
TPSA108.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-cyclohexyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(7-cyclohexyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide (CID 73450964) is 2-[(7-cyclohexyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(7-cyclohexyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(7-cyclohexyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide is CN1C(=O)C2C(SCC(N)=O)=NC(C3CCCCC3)=NC2=[N+](C)C1=O.
What is the InChIKey of 2-[(7-cyclohexyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide?
The InChIKey is GKCJFDAJGZWDBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21N5O3S/c1-20-13-11(15(23)21(2)16(20)24)14(25-8-10(17)22)19-12(18-13)9-6-4-3-5-7-9/h9,11H,3-8H2,1-2H3,(H-,17,22)/p+1.
What are the key properties of 2-[(7-cyclohexyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide?
2-[(7-cyclohexyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide has a molecular weight of 364.45 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-cyclohexyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 73450964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).