1-(5-chloro-2-methoxyphenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine

C19H17Cl2N5O2S — CID 135538304

IUPAC1-(5-chloro-2-methoxyphenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
SMILESCOc1ccc(Cl)cc1N/C(N)=N/c1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1
InChIInChI=1S/C19H17Cl2N5O2S/c1-28-16-7-4-12(21)8-15(16)24-18(22)26-19-23-13(9-17(27)25-19)10-29-14-5-2-11(20)3-6-14/h2-9H,10H2,1H3,(H4,22,23,24,25,26,27)
InChIKeyZQLORCLKHWEYIT-UHFFFAOYSA-N
MW450.35 g/mol
LogP4.44
Rot. Bonds6

About 1-(5-chloro-2-methoxyphenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine

1-(5-chloro-2-methoxyphenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine (PubChem CID 135538304) has the molecular formula C19H17Cl2N5O2S and a molecular weight of 450.35 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
PubChem CID135538304
Molecular FormulaC19H17Cl2N5O2S
Molecular Weight450.35 g/mol
Exact Mass449.05
IUPAC Name1-(5-chloro-2-methoxyphenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
SMILESCOc1ccc(Cl)cc1N/C(N)=N/c1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1
InChIInChI=1S/C19H17Cl2N5O2S/c1-28-16-7-4-12(21)8-15(16)24-18(22)26-19-23-13(9-17(27)25-19)10-29-14-5-2-11(20)3-6-14/h2-9H,10H2,1H3,(H4,22,23,24,25,26,27)
InChIKeyZQLORCLKHWEYIT-UHFFFAOYSA-N
XLogP4.44
TPSA105.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine
CID 136824253
2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2,4-dimethoxyphenyl)guanidine
CID 136824233
1-(5-chloro-2-methoxyphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine
CID 135450417
2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine
CID 135432334
1-(4-chlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 136601444
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
N-(5-chloro-2-methoxyphenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 1337784
2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(4-methoxyphenyl)guanidine
CID 135630390
N-[N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-naphthalen-1-ylcarbamimidoyl]benzamide
CID 135445787
1-(3-chloro-2-methylphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine
CID 135996106
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552291

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine (CID 135538304) is 1-(5-chloro-2-methoxyphenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine is COc1ccc(Cl)cc1N/C(N)=N/c1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine?
The InChIKey is ZQLORCLKHWEYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O2S/c1-28-16-7-4-12(21)8-15(16)24-18(22)26-19-23-13(9-17(27)25-19)10-29-14-5-2-11(20)3-6-14/h2-9H,10H2,1H3,(H4,22,23,24,25,26,27).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine?
1-(5-chloro-2-methoxyphenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine has a molecular weight of 450.35 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine is sourced from PubChem (CID 135538304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).