6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-ethylpyrimidine-2,4-dione

C23H28N6O3S — CID 24579032

IUPAC6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-ethylpyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(=O)CSc2nnc(C(C)C)n2C2CC2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H28N6O3S/c1-4-27-21(31)18(19(24)28(23(27)32)12-15-8-6-5-7-9-15)17(30)13-33-22-26-25-20(14(2)3)29(22)16-10-11-16/h5-9,14,16H,4,10-13,24H2,1-3H3
InChIKeyXUSTYOKUGMQXMB-UHFFFAOYSA-N
MW468.58 g/mol
LogP2.69
Rot. Bonds9

About 6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-ethylpyrimidine-2,4-dione

6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-ethylpyrimidine-2,4-dione (PubChem CID 24579032) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-ethylpyrimidine-2,4-dione
PubChem CID24579032
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Name6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-ethylpyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(=O)CSc2nnc(C(C)C)n2C2CC2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H28N6O3S/c1-4-27-21(31)18(19(24)28(23(27)32)12-15-8-6-5-7-9-15)17(30)13-33-22-26-25-20(14(2)3)29(22)16-10-11-16/h5-9,14,16H,4,10-13,24H2,1-3H3
InChIKeyXUSTYOKUGMQXMB-UHFFFAOYSA-N
XLogP2.69
TPSA117.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-ethylpyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

6-amino-1-benzyl-3-ethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 8675009
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
6-amino-1-benzyl-5-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione
CID 30120329
6-amino-1-benzyl-3-ethyl-5-[2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 55996904
6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione
CID 8549023
6-amino-5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-benzyl-3-ethylpyrimidine-2,4-dione
CID 55562429
N-[4-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 27196351
6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione
CID 2091532
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 2684384
2-[[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methylamino]-3-methylbutanamide
CID 169167801
6-amino-1-benzyl-3-ethyl-5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 24561946
6-amino-1-benzyl-5-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione
CID 24522781

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-ethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-ethylpyrimidine-2,4-dione (CID 24579032) is 6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-ethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-ethylpyrimidine-2,4-dione is CCn1c(=O)c(C(=O)CSc2nnc(C(C)C)n2C2CC2)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of 6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-ethylpyrimidine-2,4-dione?
The InChIKey is XUSTYOKUGMQXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-4-27-21(31)18(19(24)28(23(27)32)12-15-8-6-5-7-9-15)17(30)13-33-22-26-25-20(14(2)3)29(22)16-10-11-16/h5-9,14,16H,4,10-13,24H2,1-3H3.
What are the key properties of 6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-ethylpyrimidine-2,4-dione?
6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-ethylpyrimidine-2,4-dione has a molecular weight of 468.58 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 24579032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).