1,7-dicyclopropyl-5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

C22H22N4O3S — CID 31607937

IUPAC1,7-dicyclopropyl-5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1ccc(C(=O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)c(C)c1
InChIInChI=1S/C22H22N4O3S/c1-11-3-8-15(12(2)9-11)16(27)10-30-21-17-19(23-18(24-21)13-4-5-13)26(14-6-7-14)22(29)25-20(17)28/h3,8-9,13-14H,4-7,10H2,1-2H3,(H,25,28,29)
InChIKeyNNPWPWGNKTVXNS-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.28
Rot. Bonds6

About 1,7-dicyclopropyl-5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

1,7-dicyclopropyl-5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 31607937) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1,7-dicyclopropyl-5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,7-dicyclopropyl-5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID31607937
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name1,7-dicyclopropyl-5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1ccc(C(=O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)c(C)c1
InChIInChI=1S/C22H22N4O3S/c1-11-3-8-15(12(2)9-11)16(27)10-30-21-17-19(23-18(24-21)13-4-5-13)26(14-6-7-14)22(29)25-20(17)28/h3,8-9,13-14H,4-7,10H2,1-2H3,(H,25,28,29)
InChIKeyNNPWPWGNKTVXNS-UHFFFAOYSA-N
XLogP3.28
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 31205384
1,7-dicyclopropyl-5-[2-(2,5-diethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 24623268
1,7-dicyclopropyl-5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 31205026
2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide
CID 24623325
1,7-dicyclopropyl-5-(3-hydroxypropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 31205976
2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-methylsulfonylphenyl)acetamide
CID 24623353
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
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
1,7-dicyclopropyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 86901136
1,7-dicyclopropyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 31205807

Frequently Asked Questions

What is the IUPAC name of 1,7-dicyclopropyl-5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,7-dicyclopropyl-5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 31607937) is 1,7-dicyclopropyl-5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,7-dicyclopropyl-5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,7-dicyclopropyl-5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is Cc1ccc(C(=O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)c(C)c1.
What is the InChIKey of 1,7-dicyclopropyl-5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is NNPWPWGNKTVXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-11-3-8-15(12(2)9-11)16(27)10-30-21-17-19(23-18(24-21)13-4-5-13)26(14-6-7-14)22(29)25-20(17)28/h3,8-9,13-14H,4-7,10H2,1-2H3,(H,25,28,29).
What are the key properties of 1,7-dicyclopropyl-5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
1,7-dicyclopropyl-5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 422.51 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dicyclopropyl-5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 31607937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).