1,7-dicyclopropyl-5-(3-hydroxypropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C15H18N4O3S — CID 31205976

IUPAC1,7-dicyclopropyl-5-(3-hydroxypropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CC2)c2nc(C3CC3)nc(SCCCO)c12
InChIInChI=1S/C15H18N4O3S/c20-6-1-7-23-14-10-12(16-11(17-14)8-2-3-8)19(9-4-5-9)15(22)18-13(10)21/h8-9,20H,1-7H2,(H,18,21,22)
InChIKeyPUGAEPWJPCQAFQ-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.17
Rot. Bonds6

About 1,7-dicyclopropyl-5-(3-hydroxypropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione

1,7-dicyclopropyl-5-(3-hydroxypropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 31205976) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 1,7-dicyclopropyl-5-(3-hydroxypropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,7-dicyclopropyl-5-(3-hydroxypropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID31205976
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name1,7-dicyclopropyl-5-(3-hydroxypropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CC2)c2nc(C3CC3)nc(SCCCO)c12
InChIInChI=1S/C15H18N4O3S/c20-6-1-7-23-14-10-12(16-11(17-14)8-2-3-8)19(9-4-5-9)15(22)18-13(10)21/h8-9,20H,1-7H2,(H,18,21,22)
InChIKeyPUGAEPWJPCQAFQ-UHFFFAOYSA-N
XLogP1.17
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,7-dicyclopropyl-5-(3-phenylpropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 24623261
1,7-dicyclopropyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 31204670
1,7-dicyclopropyl-5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 31607937
1,7-dicyclopropyl-5-[2-(2,5-diethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 24623268
1,7-dicyclopropyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 31205807
1,7-dicyclopropyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 86901136
2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-methylsulfonylphenyl)acetamide
CID 24623353
1,7-dicyclopropyl-5-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 31205384
1,7-dicyclopropyl-5-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 24626809
1,7-dicyclopropyl-5-(2-oxoazepan-3-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 18149766
2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98370480
2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98947040

Frequently Asked Questions

What is the IUPAC name of 1,7-dicyclopropyl-5-(3-hydroxypropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,7-dicyclopropyl-5-(3-hydroxypropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 31205976) is 1,7-dicyclopropyl-5-(3-hydroxypropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,7-dicyclopropyl-5-(3-hydroxypropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,7-dicyclopropyl-5-(3-hydroxypropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(C2CC2)c2nc(C3CC3)nc(SCCCO)c12.
What is the InChIKey of 1,7-dicyclopropyl-5-(3-hydroxypropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is PUGAEPWJPCQAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c20-6-1-7-23-14-10-12(16-11(17-14)8-2-3-8)19(9-4-5-9)15(22)18-13(10)21/h8-9,20H,1-7H2,(H,18,21,22).
What are the key properties of 1,7-dicyclopropyl-5-(3-hydroxypropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
1,7-dicyclopropyl-5-(3-hydroxypropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 334.40 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dicyclopropyl-5-(3-hydroxypropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 31205976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).