2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(thiophen-2-ylmethyl)acetamide

C25H25N5O3S — CID 34646506

IUPAC2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESNc1c(N(CC(=O)NCc2cccs2)Cc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C25H25N5O3S/c26-23-22(24(32)28-25(33)30(23)16-19-10-5-2-6-11-19)29(15-18-8-3-1-4-9-18)17-21(31)27-14-20-12-7-13-34-20/h1-13H,14-17,26H2,(H,27,31)(H,28,32,33)
InChIKeyQTVYQDYXFZYRBP-UHFFFAOYSA-N
MW475.57 g/mol
LogP2.55
Rot. Bonds9

About 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(thiophen-2-ylmethyl)acetamide

2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 34646506) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID34646506
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESNc1c(N(CC(=O)NCc2cccs2)Cc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C25H25N5O3S/c26-23-22(24(32)28-25(33)30(23)16-19-10-5-2-6-11-19)29(15-18-8-3-1-4-9-18)17-21(31)27-14-20-12-7-13-34-20/h1-13H,14-17,26H2,(H,27,31)(H,28,32,33)
InChIKeyQTVYQDYXFZYRBP-UHFFFAOYSA-N
XLogP2.55
TPSA113.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(2-thiophen-2-ylethyl)acetamide
CID 30871118
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 78836330
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 24595595
6-amino-1-benzyl-5-[benzyl-(2-oxo-2-piperidin-1-ylethyl)amino]pyrimidine-2,4-dione
CID 34646419
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-[(2-fluorophenyl)methyl]acetamide
CID 30871126
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 34651789
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-methyl-N-(1-phenylethyl)acetamide
CID 46595309
6-amino-1-benzyl-5-[ethyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]amino]pyrimidine-2,4-dione
CID 43039348
(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-thiophen-2-ylprop-2-enamide
CID 8801167
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2-bromophenyl)acetamide
CID 41332177
6-amino-1-benzyl-5-[benzyl(2-morpholin-4-ylethyl)amino]pyrimidine-2,4-dione
CID 60575810
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-prop-2-enylacetamide
CID 24617635

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(thiophen-2-ylmethyl)acetamide (CID 34646506) is 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(thiophen-2-ylmethyl)acetamide is Nc1c(N(CC(=O)NCc2cccs2)Cc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is QTVYQDYXFZYRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c26-23-22(24(32)28-25(33)30(23)16-19-10-5-2-6-11-19)29(15-18-8-3-1-4-9-18)17-21(31)27-14-20-12-7-13-34-20/h1-13H,14-17,26H2,(H,27,31)(H,28,32,33).
What are the key properties of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(thiophen-2-ylmethyl)acetamide?
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 475.57 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 34646506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).