2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C23H24ClN5O5 — CID 74526408

IUPAC2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CN1C(=O)N(Cc2ccccc2Cl)C(=O)C2NCCNC21)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H24ClN5O5/c24-16-4-2-1-3-14(16)12-29-22(31)20-21(26-8-7-25-20)28(23(29)32)13-19(30)27-15-5-6-17-18(11-15)34-10-9-33-17/h1-6,11,20-21,25-26H,7-10,12-13H2,(H,27,30)
InChIKeyKUPMIRRCKUNITG-UHFFFAOYSA-N
MW485.93 g/mol
LogP1.40
Rot. Bonds5

About 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 74526408) has the molecular formula C23H24ClN5O5 and a molecular weight of 485.93 g/mol. Its IUPAC name is 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID74526408
Molecular FormulaC23H24ClN5O5
Molecular Weight485.93 g/mol
Exact Mass485.15
IUPAC Name2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CN1C(=O)N(Cc2ccccc2Cl)C(=O)C2NCCNC21)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H24ClN5O5/c24-16-4-2-1-3-14(16)12-29-22(31)20-21(26-8-7-25-20)28(23(29)32)13-19(30)27-15-5-6-17-18(11-15)34-10-9-33-17/h1-6,11,20-21,25-26H,7-10,12-13H2,(H,27,30)
InChIKeyKUPMIRRCKUNITG-UHFFFAOYSA-N
XLogP1.40
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.93
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 156591571
2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 53043189
N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 55804557
(3S)-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 93491855
1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 43923163
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 8701924
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 18165431
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4R)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 2597901
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]acetamide
CID 156593254
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrol-1-ylacetamide
CID 110688633
2-[(4S)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 2583050
2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 113201580

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 74526408) is 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(CN1C(=O)N(Cc2ccccc2Cl)C(=O)C2NCCNC21)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is KUPMIRRCKUNITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O5/c24-16-4-2-1-3-14(16)12-29-22(31)20-21(26-8-7-25-20)28(23(29)32)13-19(30)27-15-5-6-17-18(11-15)34-10-9-33-17/h1-6,11,20-21,25-26H,7-10,12-13H2,(H,27,30).
What are the key properties of 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 485.93 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 74526408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).