6-(furan-2-ylmethyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

C17H15N5O3S — CID 53333347

IUPAC6-(furan-2-ylmethyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESO=c1[nH]c2nc(NCCc3cccs3)ncc2c(=O)n1Cc1ccco1
InChIInChI=1S/C17H15N5O3S/c23-15-13-9-19-16(18-6-5-12-4-2-8-26-12)20-14(13)21-17(24)22(15)10-11-3-1-7-25-11/h1-4,7-9H,5-6,10H2,(H2,18,19,20,21,24)
InChIKeyZATWGKVIGLJTIC-UHFFFAOYSA-N
MW369.41 g/mol
LogP1.84
Rot. Bonds6

About 6-(furan-2-ylmethyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

6-(furan-2-ylmethyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 53333347) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 6-(furan-2-ylmethyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-(furan-2-ylmethyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID53333347
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name6-(furan-2-ylmethyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESO=c1[nH]c2nc(NCCc3cccs3)ncc2c(=O)n1Cc1ccco1
InChIInChI=1S/C17H15N5O3S/c23-15-13-9-19-16(18-6-5-12-4-2-8-26-12)20-14(13)21-17(24)22(15)10-11-3-1-7-25-11/h1-4,7-9H,5-6,10H2,(H2,18,19,20,21,24)
InChIKeyZATWGKVIGLJTIC-UHFFFAOYSA-N
XLogP1.84
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-ylmethyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 6-(furan-2-ylmethyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 53333347) is 6-(furan-2-ylmethyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 6-(furan-2-ylmethyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 6-(furan-2-ylmethyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is O=c1[nH]c2nc(NCCc3cccs3)ncc2c(=O)n1Cc1ccco1.
What is the InChIKey of 6-(furan-2-ylmethyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is ZATWGKVIGLJTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c23-15-13-9-19-16(18-6-5-12-4-2-8-26-12)20-14(13)21-17(24)22(15)10-11-3-1-7-25-11/h1-4,7-9H,5-6,10H2,(H2,18,19,20,21,24).
What are the key properties of 6-(furan-2-ylmethyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
6-(furan-2-ylmethyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 369.41 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-ylmethyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 53333347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).