6-amino-1-benzyl-5-[(5-chlorothiadiazol-4-yl)methyl-[2-(cyclohexen-1-yl)ethyl]amino]pyrimidine-2,4-dione

C22H25ClN6O2S — CID 24617663

IUPAC6-amino-1-benzyl-5-[(5-chlorothiadiazol-4-yl)methyl-[2-(cyclohexen-1-yl)ethyl]amino]pyrimidine-2,4-dione
SMILESNc1c(N(CCC2=CCCCC2)Cc2nnsc2Cl)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C22H25ClN6O2S/c23-19-17(26-27-32-19)14-28(12-11-15-7-3-1-4-8-15)18-20(24)29(22(31)25-21(18)30)13-16-9-5-2-6-10-16/h2,5-7,9-10H,1,3-4,8,11-14,24H2,(H,25,30,31)
InChIKeyQXYRQMYGCQYGBN-UHFFFAOYSA-N
MW473.00 g/mol
LogP3.57
Rot. Bonds8

About 6-amino-1-benzyl-5-[(5-chlorothiadiazol-4-yl)methyl-[2-(cyclohexen-1-yl)ethyl]amino]pyrimidine-2,4-dione

6-amino-1-benzyl-5-[(5-chlorothiadiazol-4-yl)methyl-[2-(cyclohexen-1-yl)ethyl]amino]pyrimidine-2,4-dione (PubChem CID 24617663) has the molecular formula C22H25ClN6O2S and a molecular weight of 473.00 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[(5-chlorothiadiazol-4-yl)methyl-[2-(cyclohexen-1-yl)ethyl]amino]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[(5-chlorothiadiazol-4-yl)methyl-[2-(cyclohexen-1-yl)ethyl]amino]pyrimidine-2,4-dione
PubChem CID24617663
Molecular FormulaC22H25ClN6O2S
Molecular Weight473.00 g/mol
Exact Mass472.14
IUPAC Name6-amino-1-benzyl-5-[(5-chlorothiadiazol-4-yl)methyl-[2-(cyclohexen-1-yl)ethyl]amino]pyrimidine-2,4-dione
SMILESNc1c(N(CCC2=CCCCC2)Cc2nnsc2Cl)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C22H25ClN6O2S/c23-19-17(26-27-32-19)14-28(12-11-15-7-3-1-4-8-15)18-20(24)29(22(31)25-21(18)30)13-16-9-5-2-6-10-16/h2,5-7,9-10H,1,3-4,8,11-14,24H2,(H,25,30,31)
InChIKeyQXYRQMYGCQYGBN-UHFFFAOYSA-N
XLogP3.57
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-amino-1-benzyl-5-[2-(cyclohexen-1-yl)ethyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]pyrimidine-2,4-dione
CID 24649080
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 8006026
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-prop-2-enylacetamide
CID 24617635
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-(propan-2-ylcarbamoyl)acetamide
CID 24617642
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyridine-2-carboxamide
CID 31948527
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylsulfanylacetamide
CID 26205678
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 16550851
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-4-methylpentanamide
CID 26205681
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 16566521
2-(4-acetamidophenyl)sulfanyl-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 16550849
6-amino-1-benzyl-5-[benzyl-[(2-chlorophenyl)methyl]amino]pyrimidine-2,4-dione
CID 34646156
6-amino-1-benzyl-5-[ethyl(3-phenylpropyl)amino]pyrimidine-2,4-dione
CID 16605848

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[(5-chlorothiadiazol-4-yl)methyl-[2-(cyclohexen-1-yl)ethyl]amino]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[(5-chlorothiadiazol-4-yl)methyl-[2-(cyclohexen-1-yl)ethyl]amino]pyrimidine-2,4-dione (CID 24617663) is 6-amino-1-benzyl-5-[(5-chlorothiadiazol-4-yl)methyl-[2-(cyclohexen-1-yl)ethyl]amino]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[(5-chlorothiadiazol-4-yl)methyl-[2-(cyclohexen-1-yl)ethyl]amino]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[(5-chlorothiadiazol-4-yl)methyl-[2-(cyclohexen-1-yl)ethyl]amino]pyrimidine-2,4-dione is Nc1c(N(CCC2=CCCCC2)Cc2nnsc2Cl)c(=O)[nH]c(=O)n1Cc1ccccc1.
What is the InChIKey of 6-amino-1-benzyl-5-[(5-chlorothiadiazol-4-yl)methyl-[2-(cyclohexen-1-yl)ethyl]amino]pyrimidine-2,4-dione?
The InChIKey is QXYRQMYGCQYGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O2S/c23-19-17(26-27-32-19)14-28(12-11-15-7-3-1-4-8-15)18-20(24)29(22(31)25-21(18)30)13-16-9-5-2-6-10-16/h2,5-7,9-10H,1,3-4,8,11-14,24H2,(H,25,30,31).
What are the key properties of 6-amino-1-benzyl-5-[(5-chlorothiadiazol-4-yl)methyl-[2-(cyclohexen-1-yl)ethyl]amino]pyrimidine-2,4-dione?
6-amino-1-benzyl-5-[(5-chlorothiadiazol-4-yl)methyl-[2-(cyclohexen-1-yl)ethyl]amino]pyrimidine-2,4-dione has a molecular weight of 473.00 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[(5-chlorothiadiazol-4-yl)methyl-[2-(cyclohexen-1-yl)ethyl]amino]pyrimidine-2,4-dione is sourced from PubChem (CID 24617663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).