6-cyclopentyl-2-(thiophen-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

C16H17N5O2S — CID 71794132

IUPAC6-cyclopentyl-2-(thiophen-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESO=c1[nH]c2nc(NCc3cccs3)ncc2c(=O)n1C1CCCC1
InChIInChI=1S/C16H17N5O2S/c22-14-12-9-18-15(17-8-11-6-3-7-24-11)19-13(12)20-16(23)21(14)10-4-1-2-5-10/h3,6-7,9-10H,1-2,4-5,8H2,(H2,17,18,19,20,23)
InChIKeyCKBGOTNSJVVLPV-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.27
Rot. Bonds4

About 6-cyclopentyl-2-(thiophen-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

6-cyclopentyl-2-(thiophen-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 71794132) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 6-cyclopentyl-2-(thiophen-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-cyclopentyl-2-(thiophen-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID71794132
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name6-cyclopentyl-2-(thiophen-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESO=c1[nH]c2nc(NCc3cccs3)ncc2c(=O)n1C1CCCC1
InChIInChI=1S/C16H17N5O2S/c22-14-12-9-18-15(17-8-11-6-3-7-24-11)19-13(12)20-16(23)21(14)10-4-1-2-5-10/h3,6-7,9-10H,1-2,4-5,8H2,(H2,17,18,19,20,23)
InChIKeyCKBGOTNSJVVLPV-UHFFFAOYSA-N
XLogP2.27
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-2-(thiophen-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 6-cyclopentyl-2-(thiophen-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 71794132) is 6-cyclopentyl-2-(thiophen-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 6-cyclopentyl-2-(thiophen-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 6-cyclopentyl-2-(thiophen-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is O=c1[nH]c2nc(NCc3cccs3)ncc2c(=O)n1C1CCCC1.
What is the InChIKey of 6-cyclopentyl-2-(thiophen-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is CKBGOTNSJVVLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c22-14-12-9-18-15(17-8-11-6-3-7-24-11)19-13(12)20-16(23)21(14)10-4-1-2-5-10/h3,6-7,9-10H,1-2,4-5,8H2,(H2,17,18,19,20,23).
What are the key properties of 6-cyclopentyl-2-(thiophen-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
6-cyclopentyl-2-(thiophen-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 343.41 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-2-(thiophen-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 71794132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).