5-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C23H25N5O3S — CID 17428669

IUPAC5-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(SC(C)C(=O)c2c[nH]c3ccccc23)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C23H25N5O3S/c1-12(2)11-28-20-18(22(30)27(5)23(28)31)21(26-14(4)25-20)32-13(3)19(29)16-10-24-17-9-7-6-8-15(16)17/h6-10,12-13,24H,11H2,1-5H3
InChIKeyKCFLAZAEGARQSK-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.30
Rot. Bonds6

About 5-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione

5-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 17428669) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 5-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID17428669
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name5-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(SC(C)C(=O)c2c[nH]c3ccccc23)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C23H25N5O3S/c1-12(2)11-28-20-18(22(30)27(5)23(28)31)21(26-14(4)25-20)32-13(3)19(29)16-10-24-17-9-7-6-8-15(16)17/h6-10,12-13,24H,11H2,1-5H3
InChIKeyKCFLAZAEGARQSK-UHFFFAOYSA-N
XLogP3.30
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 17428669) is 5-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione is Cc1nc(SC(C)C(=O)c2c[nH]c3ccccc23)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1.
What is the InChIKey of 5-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is KCFLAZAEGARQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-12(2)11-28-20-18(22(30)27(5)23(28)31)21(26-14(4)25-20)32-13(3)19(29)16-10-24-17-9-7-6-8-15(16)17/h6-10,12-13,24H,11H2,1-5H3.
What are the key properties of 5-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
5-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 451.55 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 17428669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).