6-amino-1-benzyl-5-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethylamino]pyrimidine-2,4-dione

C24H24ClN5O2S — CID 16597138

IUPAC6-amino-1-benzyl-5-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethylamino]pyrimidine-2,4-dione
SMILESCCN(Cc1cc2ccc(SC)cc2nc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H24ClN5O2S/c1-3-29(14-17-11-16-9-10-18(33-2)12-19(16)27-21(17)25)20-22(26)30(24(32)28-23(20)31)13-15-7-5-4-6-8-15/h4-12H,3,13-14,26H2,1-2H3,(H,28,31,32)
InChIKeyZCHGMLNXRZSFEX-UHFFFAOYSA-N
MW482.01 g/mol
LogP4.12
Rot. Bonds7

About 6-amino-1-benzyl-5-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethylamino]pyrimidine-2,4-dione

6-amino-1-benzyl-5-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethylamino]pyrimidine-2,4-dione (PubChem CID 16597138) has the molecular formula C24H24ClN5O2S and a molecular weight of 482.01 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethylamino]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethylamino]pyrimidine-2,4-dione
PubChem CID16597138
Molecular FormulaC24H24ClN5O2S
Molecular Weight482.01 g/mol
Exact Mass481.13
IUPAC Name6-amino-1-benzyl-5-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethylamino]pyrimidine-2,4-dione
SMILESCCN(Cc1cc2ccc(SC)cc2nc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H24ClN5O2S/c1-3-29(14-17-11-16-9-10-18(33-2)12-19(16)27-21(17)25)20-22(26)30(24(32)28-23(20)31)13-15-7-5-4-6-8-15/h4-12H,3,13-14,26H2,1-2H3,(H,28,31,32)
InChIKeyZCHGMLNXRZSFEX-UHFFFAOYSA-N
XLogP4.12
TPSA97.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.01
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-amino-1-benzyl-5-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethylamino]pyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

6-amino-1-benzyl-5-[ethyl(3-phenylpropyl)amino]pyrimidine-2,4-dione
CID 16605848
6-amino-1-benzyl-5-[benzyl-[(2-chlorophenyl)methyl]amino]pyrimidine-2,4-dione
CID 34646156
3-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-N,N-dimethylbenzenesulfonamide
CID 16597082
6-amino-1-benzyl-5-[ethyl-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]pyrimidine-2,4-dione
CID 42931587
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 52895782
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylacetamide
CID 17410782
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-naphthalen-1-ylacetamide
CID 26175947
ethyl 4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]piperazine-1-carboxylate
CID 16597038
6-amino-1-benzyl-5-[benzyl-[(2-nitrophenyl)methyl]amino]pyrimidine-2,4-dione
CID 34646790
6-amino-1-benzyl-5-[(2,4-dichlorophenyl)methyl-methylamino]pyrimidine-2,4-dione
CID 55387279
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-methoxyphenyl)acetamide
CID 8801145
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide
CID 55395783

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethylamino]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethylamino]pyrimidine-2,4-dione (CID 16597138) is 6-amino-1-benzyl-5-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethylamino]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethylamino]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethylamino]pyrimidine-2,4-dione is CCN(Cc1cc2ccc(SC)cc2nc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-benzyl-5-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethylamino]pyrimidine-2,4-dione?
The InChIKey is ZCHGMLNXRZSFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2S/c1-3-29(14-17-11-16-9-10-18(33-2)12-19(16)27-21(17)25)20-22(26)30(24(32)28-23(20)31)13-15-7-5-4-6-8-15/h4-12H,3,13-14,26H2,1-2H3,(H,28,31,32).
What are the key properties of 6-amino-1-benzyl-5-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethylamino]pyrimidine-2,4-dione?
6-amino-1-benzyl-5-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethylamino]pyrimidine-2,4-dione has a molecular weight of 482.01 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethylamino]pyrimidine-2,4-dione is sourced from PubChem (CID 16597138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).