5-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C25H29N5O4S — CID 16572296

IUPAC5-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(=O)N1CCc2cc(C(=O)C(C)Sc3nc(C(C)(C)C)nc4c3c(=O)n(C)c(=O)n4C)ccc21
InChIInChI=1S/C25H29N5O4S/c1-13(19(32)16-8-9-17-15(12-16)10-11-30(17)14(2)31)35-21-18-20(26-23(27-21)25(3,4)5)28(6)24(34)29(7)22(18)33/h8-9,12-13H,10-11H2,1-7H3
InChIKeyWZGXWAHBUDRDBV-UHFFFAOYSA-N
MW495.61 g/mol
LogP2.60
Rot. Bonds4

About 5-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

5-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 16572296) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 5-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID16572296
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name5-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(=O)N1CCc2cc(C(=O)C(C)Sc3nc(C(C)(C)C)nc4c3c(=O)n(C)c(=O)n4C)ccc21
InChIInChI=1S/C25H29N5O4S/c1-13(19(32)16-8-9-17-15(12-16)10-11-30(17)14(2)31)35-21-18-20(26-23(27-21)25(3,4)5)28(6)24(34)29(7)22(18)33/h8-9,12-13H,10-11H2,1-7H3
InChIKeyWZGXWAHBUDRDBV-UHFFFAOYSA-N
XLogP2.60
TPSA107.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

2-[(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 33346683
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(3-chloro-2-pyridinyl)sulfanyl]propan-1-one
CID 42952445
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 24634188
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropan-1-one
CID 51113371
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one
CID 46644851
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
CID 17454497
(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropan-1-one
CID 27193724
2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-6-chloro-3-(2-methylpropyl)quinazolin-4-one
CID 24527546
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 42952448
2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 27351037
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 46644863
5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16544477

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 16572296) is 5-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is CC(=O)N1CCc2cc(C(=O)C(C)Sc3nc(C(C)(C)C)nc4c3c(=O)n(C)c(=O)n4C)ccc21.
What is the InChIKey of 5-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is WZGXWAHBUDRDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-13(19(32)16-8-9-17-15(12-16)10-11-30(17)14(2)31)35-21-18-20(26-23(27-21)25(3,4)5)28(6)24(34)29(7)22(18)33/h8-9,12-13H,10-11H2,1-7H3.
What are the key properties of 5-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
5-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 495.61 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16572296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).