6-amino-5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione

C24H25N7O3S — CID 2504021

IUPAC6-amino-5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(N)c(C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C24H25N7O3S/c1-3-13-30-20(25)19(22(33)29(2)24(30)34)18(32)15-35-23-28-27-21(17-9-11-26-12-10-17)31(23)14-16-7-5-4-6-8-16/h4-12H,3,13-15,25H2,1-2H3
InChIKeyQXFZAOTVAOHYDW-UHFFFAOYSA-N
MW491.58 g/mol
LogP2.22
Rot. Bonds9

About 6-amino-5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione

6-amino-5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione (PubChem CID 2504021) has the molecular formula C24H25N7O3S and a molecular weight of 491.58 g/mol. Its IUPAC name is 6-amino-5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione
PubChem CID2504021
Molecular FormulaC24H25N7O3S
Molecular Weight491.58 g/mol
Exact Mass491.17
IUPAC Name6-amino-5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(N)c(C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C24H25N7O3S/c1-3-13-30-20(25)19(22(33)29(2)24(30)34)18(32)15-35-23-28-27-21(17-9-11-26-12-10-17)31(23)14-16-7-5-4-6-8-16/h4-12H,3,13-15,25H2,1-2H3
InChIKeyQXFZAOTVAOHYDW-UHFFFAOYSA-N
XLogP2.22
TPSA130.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 6-amino-5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione
CID 16541159
6-amino-1-(2-methylpropyl)-5-[2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 46667648
6-amino-1,3-dimethyl-5-[2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 2570920
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 3531495
6-amino-1-benzyl-3-methyl-5-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]pyrimidine-2,4-dione
CID 2467925
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-propyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24687392
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 40622770
6-amino-1-benzyl-5-[2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione
CID 16534766
6-amino-1-benzyl-3-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]pyrimidine-2,4-dione
CID 4797268
6-amino-3-methyl-5-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
CID 16511436
6-amino-1-benzyl-5-[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 2562825
6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione
CID 16586152

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione (CID 2504021) is 6-amino-5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione is CCCn1c(N)c(C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione?
The InChIKey is QXFZAOTVAOHYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3S/c1-3-13-30-20(25)19(22(33)29(2)24(30)34)18(32)15-35-23-28-27-21(17-9-11-26-12-10-17)31(23)14-16-7-5-4-6-8-16/h4-12H,3,13-15,25H2,1-2H3.
What are the key properties of 6-amino-5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione?
6-amino-5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione has a molecular weight of 491.58 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 2504021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).