2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N,N-dipropylacetamide

C21H27N3O4S — CID 95394606

IUPAC2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)CN1C(=O)N[C@H](c2ccc(SC)cc2)C2=C1COC2=O
InChIInChI=1S/C21H27N3O4S/c1-4-10-23(11-5-2)17(25)12-24-16-13-28-20(26)18(16)19(22-21(24)27)14-6-8-15(29-3)9-7-14/h6-9,19H,4-5,10-13H2,1-3H3,(H,22,27)/t19-/m1/s1
InChIKeySERVQHIWIGFMLX-LJQANCHMSA-N
MW417.53 g/mol
LogP2.93
Rot. Bonds8

About 2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N,N-dipropylacetamide

2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N,N-dipropylacetamide (PubChem CID 95394606) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N,N-dipropylacetamide.

Molecular Properties

Compound Name2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N,N-dipropylacetamide
PubChem CID95394606
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)CN1C(=O)N[C@H](c2ccc(SC)cc2)C2=C1COC2=O
InChIInChI=1S/C21H27N3O4S/c1-4-10-23(11-5-2)17(25)12-24-16-13-28-20(26)18(16)19(22-21(24)27)14-6-8-15(29-3)9-7-14/h6-9,19H,4-5,10-13H2,1-3H3,(H,22,27)/t19-/m1/s1
InChIKeySERVQHIWIGFMLX-LJQANCHMSA-N
XLogP2.93
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4R)-2,5-dioxo-4-phenyl-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N,N-dipropylacetamide
CID 125128562
N-butyl-2-[(4S)-2,5-dioxo-4-phenyl-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-ethylacetamide
CID 99739190
N,N-diethyl-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 125128634
N-butyl-N-ethyl-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 125126489
N-(2,6-dimethylphenyl)-2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 53365688
N-(4-acetylphenyl)-2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 95184661
N-(2-chlorophenyl)-2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 53365667
N-(2-chlorophenyl)-2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 95394589
N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 53365707
N-(4-methoxyphenyl)-2-[(4S)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 95394611
2-[(4S)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 95184672
N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 53365706

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N,N-dipropylacetamide?
The IUPAC name of 2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N,N-dipropylacetamide (CID 95394606) is 2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N,N-dipropylacetamide.
What is the SMILES notation for 2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N,N-dipropylacetamide?
The canonical SMILES for 2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N,N-dipropylacetamide is CCCN(CCC)C(=O)CN1C(=O)N[C@H](c2ccc(SC)cc2)C2=C1COC2=O.
What is the InChIKey of 2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N,N-dipropylacetamide?
The InChIKey is SERVQHIWIGFMLX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-4-10-23(11-5-2)17(25)12-24-16-13-28-20(26)18(16)19(22-21(24)27)14-6-8-15(29-3)9-7-14/h6-9,19H,4-5,10-13H2,1-3H3,(H,22,27)/t19-/m1/s1.
What are the key properties of 2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N,N-dipropylacetamide?
2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N,N-dipropylacetamide has a molecular weight of 417.53 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N,N-dipropylacetamide is sourced from PubChem (CID 95394606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).