2-[[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide

C21H33N4O3S+ — CID 74513221

IUPAC2-[[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)CC1=C(SCC(=O)N(C(C)C)C(C)C)C2C(=O)N(C)C(=O)[N+](C)=C2N=C1
InChIInChI=1S/C21H33N4O3S/c1-12(2)9-15-10-22-19-17(20(27)24(8)21(28)23(19)7)18(15)29-11-16(26)25(13(3)4)14(5)6/h10,12-14,17H,9,11H2,1-8H3/q+1
InChIKeyRHXWULXJKXRBTQ-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.00
Rot. Bonds7

About 2-[[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide

2-[[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide (PubChem CID 74513221) has the molecular formula C21H33N4O3S+ and a molecular weight of 421.59 g/mol. Its IUPAC name is 2-[[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
PubChem CID74513221
Molecular FormulaC21H33N4O3S+
Molecular Weight421.59 g/mol
Exact Mass421.23
IUPAC Name2-[[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)CC1=C(SCC(=O)N(C(C)C)C(C)C)C2C(=O)N(C)C(=O)[N+](C)=C2N=C1
InChIInChI=1S/C21H33N4O3S/c1-12(2)9-15-10-22-19-17(20(27)24(8)21(28)23(19)7)18(15)29-11-16(26)25(13(3)4)14(5)6/h10,12-14,17H,9,11H2,1-8H3/q+1
InChIKeyRHXWULXJKXRBTQ-UHFFFAOYSA-N
XLogP3.00
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide (CID 74513221) is 2-[[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide is CC(C)CC1=C(SCC(=O)N(C(C)C)C(C)C)C2C(=O)N(C)C(=O)[N+](C)=C2N=C1.
What is the InChIKey of 2-[[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The InChIKey is RHXWULXJKXRBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N4O3S/c1-12(2)9-15-10-22-19-17(20(27)24(8)21(28)23(19)7)18(15)29-11-16(26)25(13(3)4)14(5)6/h10,12-14,17H,9,11H2,1-8H3/q+1.
What are the key properties of 2-[[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
2-[[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 421.59 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 74513221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).