2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2,4-dimethoxyphenyl)guanidine

C20H20ClN5O3S — CID 136824233

IUPAC2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2,4-dimethoxyphenyl)guanidine
SMILESCOc1ccc(NC(N)=Nc2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)c(OC)c1
InChIInChI=1S/C20H20ClN5O3S/c1-28-14-5-8-16(17(10-14)29-2)24-19(22)26-20-23-13(9-18(27)25-20)11-30-15-6-3-12(21)4-7-15/h3-10H,11H2,1-2H3,(H4,22,23,24,25,26,27)
InChIKeyYVCCTDCTISEZJO-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.79
Rot. Bonds7

About 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2,4-dimethoxyphenyl)guanidine

2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2,4-dimethoxyphenyl)guanidine (PubChem CID 136824233) has the molecular formula C20H20ClN5O3S and a molecular weight of 445.93 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2,4-dimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2,4-dimethoxyphenyl)guanidine
PubChem CID136824233
Molecular FormulaC20H20ClN5O3S
Molecular Weight445.93 g/mol
Exact Mass445.10
IUPAC Name2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2,4-dimethoxyphenyl)guanidine
SMILESCOc1ccc(NC(N)=Nc2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)c(OC)c1
InChIInChI=1S/C20H20ClN5O3S/c1-28-14-5-8-16(17(10-14)29-2)24-19(22)26-20-23-13(9-18(27)25-20)11-30-15-6-3-12(21)4-7-15/h3-10H,11H2,1-2H3,(H4,22,23,24,25,26,27)
InChIKeyYVCCTDCTISEZJO-UHFFFAOYSA-N
XLogP3.79
TPSA114.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 135538304
2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine
CID 136824253
1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 135727144
1-(5-chloro-2-methoxyphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine
CID 135450417
1-(4-chlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 136601444
2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(4-propan-2-ylphenyl)guanidine
CID 135645379
2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-phenylphenyl)guanidine
CID 135496458
2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(4-methoxyphenyl)guanidine
CID 135630390
2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine
CID 135432334
methyl 2-[2-[[amino-(2-methoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135406769
1-(3,5-dichlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 136510615
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840796

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2,4-dimethoxyphenyl)guanidine?
The IUPAC name of 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2,4-dimethoxyphenyl)guanidine (CID 136824233) is 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2,4-dimethoxyphenyl)guanidine.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2,4-dimethoxyphenyl)guanidine?
The canonical SMILES for 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2,4-dimethoxyphenyl)guanidine is COc1ccc(NC(N)=Nc2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)c(OC)c1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2,4-dimethoxyphenyl)guanidine?
The InChIKey is YVCCTDCTISEZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3S/c1-28-14-5-8-16(17(10-14)29-2)24-19(22)26-20-23-13(9-18(27)25-20)11-30-15-6-3-12(21)4-7-15/h3-10H,11H2,1-2H3,(H4,22,23,24,25,26,27).
What are the key properties of 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2,4-dimethoxyphenyl)guanidine?
2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2,4-dimethoxyphenyl)guanidine has a molecular weight of 445.93 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2,4-dimethoxyphenyl)guanidine is sourced from PubChem (CID 136824233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).