2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide

C16H21N5O3S — CID 78447652

IUPAC2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
SMILESCN1C(=O)C2C(SCC(N)=O)NC(c3ccccc3)NC2N(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/h3-7,11-14,18-19H,8H2,1-2H3,(H2,17,22)
InChIKeyFLUXREAIPCLBAX-UHFFFAOYSA-N
MW363.44 g/mol
LogP-0.11
Rot. Bonds4

About 2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide

2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide (PubChem CID 78447652) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
PubChem CID78447652
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
SMILESCN1C(=O)C2C(SCC(N)=O)NC(c3ccccc3)NC2N(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/h3-7,11-14,18-19H,8H2,1-2H3,(H2,17,22)
InChIKeyFLUXREAIPCLBAX-UHFFFAOYSA-N
XLogP-0.11
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide (CID 78447652) is 2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide is CN1C(=O)C2C(SCC(N)=O)NC(c3ccccc3)NC2N(C)C1=O.
What is the InChIKey of 2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The InChIKey is FLUXREAIPCLBAX-UHFFFAOYSA-N. 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/h3-7,11-14,18-19H,8H2,1-2H3,(H2,17,22).
What are the key properties of 2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide has a molecular weight of 363.44 g/mol, XLogP of -0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 78447652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).