(2R)-2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanoate

C15H19N4O4S- — CID 7199443

IUPAC(2R)-2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanoate
SMILESCC(C)Cc1nc(S[C@H](C)C(=O)[O-])c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C15H20N4O4S/c1-7(2)6-9-16-11-10(12(17-9)24-8(3)14(21)22)13(20)19(5)15(23)18(11)4/h7-8H,6H2,1-5H3,(H,21,22)/p-1/t8-/m1/s1
InChIKeyMBLYYELGPCJDFU-MRVPVSSYSA-M
MW351.41 g/mol
LogP-0.54
Rot. Bonds5

About (2R)-2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanoate

(2R)-2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanoate (PubChem CID 7199443) has the molecular formula C15H19N4O4S- and a molecular weight of 351.41 g/mol. Its IUPAC name is (2R)-2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanoate.

Molecular Properties

Compound Name(2R)-2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanoate
PubChem CID7199443
Molecular FormulaC15H19N4O4S-
Molecular Weight351.41 g/mol
Exact Mass351.11
IUPAC Name(2R)-2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanoate
SMILESCC(C)Cc1nc(S[C@H](C)C(=O)[O-])c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C15H20N4O4S/c1-7(2)6-9-16-11-10(12(17-9)24-8(3)14(21)22)13(20)19(5)15(23)18(11)4/h7-8H,6H2,1-5H3,(H,21,22)/p-1/t8-/m1/s1
InChIKeyMBLYYELGPCJDFU-MRVPVSSYSA-M
XLogP-0.54
TPSA109.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 18561652
5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 40858611
1,3-dimethyl-7-(2-methylpropyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 18561650
(2S)-2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylbutanoic acid
CID 7110401
5-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-3-methyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 30833342
3-methyl-5-[(3R,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 39964317
1,3-dimethyl-5-methylsulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110354
N-cyclopentyl-2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 7158922
(2R)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-ethylpropanamide
CID 40880784
1,3-dimethyl-5-phenacylsulfanyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110352
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40834205
2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 7110304

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanoate?
The IUPAC name of (2R)-2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanoate (CID 7199443) is (2R)-2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanoate.
What is the SMILES notation for (2R)-2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanoate?
The canonical SMILES for (2R)-2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanoate is CC(C)Cc1nc(S[C@H](C)C(=O)[O-])c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of (2R)-2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanoate?
The InChIKey is MBLYYELGPCJDFU-MRVPVSSYSA-M. The full InChI is InChI=1S/C15H20N4O4S/c1-7(2)6-9-16-11-10(12(17-9)24-8(3)14(21)22)13(20)19(5)15(23)18(11)4/h7-8H,6H2,1-5H3,(H,21,22)/p-1/t8-/m1/s1.
What are the key properties of (2R)-2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanoate?
(2R)-2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanoate has a molecular weight of 351.41 g/mol, XLogP of -0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanoate is sourced from PubChem (CID 7199443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).