methyl 4-chloro-2-(3-hydroxypropylamino)-3-[(2-methoxy-4,6-dimethylpyrimidin-5-yl)carbamothioylamino]benzoate

C19H24ClN5O4S — CID 86632892

IUPACmethyl 4-chloro-2-(3-hydroxypropylamino)-3-[(2-methoxy-4,6-dimethylpyrimidin-5-yl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)Nc2c(C)nc(OC)nc2C)c1NCCCO
InChIInChI=1S/C19H24ClN5O4S/c1-10-14(11(2)23-18(22-10)29-4)24-19(30)25-16-13(20)7-6-12(17(27)28-3)15(16)21-8-5-9-26/h6-7,21,26H,5,8-9H2,1-4H3,(H2,24,25,30)
InChIKeyRCIKQLKCAMSQPB-UHFFFAOYSA-N
MW453.95 g/mol
LogP3.15
Rot. Bonds8

About methyl 4-chloro-2-(3-hydroxypropylamino)-3-[(2-methoxy-4,6-dimethylpyrimidin-5-yl)carbamothioylamino]benzoate

methyl 4-chloro-2-(3-hydroxypropylamino)-3-[(2-methoxy-4,6-dimethylpyrimidin-5-yl)carbamothioylamino]benzoate (PubChem CID 86632892) has the molecular formula C19H24ClN5O4S and a molecular weight of 453.95 g/mol. Its IUPAC name is methyl 4-chloro-2-(3-hydroxypropylamino)-3-[(2-methoxy-4,6-dimethylpyrimidin-5-yl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(3-hydroxypropylamino)-3-[(2-methoxy-4,6-dimethylpyrimidin-5-yl)carbamothioylamino]benzoate
PubChem CID86632892
Molecular FormulaC19H24ClN5O4S
Molecular Weight453.95 g/mol
Exact Mass453.12
IUPAC Namemethyl 4-chloro-2-(3-hydroxypropylamino)-3-[(2-methoxy-4,6-dimethylpyrimidin-5-yl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)Nc2c(C)nc(OC)nc2C)c1NCCCO
InChIInChI=1S/C19H24ClN5O4S/c1-10-14(11(2)23-18(22-10)29-4)24-19(30)25-16-13(20)7-6-12(17(27)28-3)15(16)21-8-5-9-26/h6-7,21,26H,5,8-9H2,1-4H3,(H2,24,25,30)
InChIKeyRCIKQLKCAMSQPB-UHFFFAOYSA-N
XLogP3.15
TPSA117.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(3-hydroxypropylamino)-3-[(2-methoxy-4,6-dimethylpyrimidin-5-yl)carbamothioylamino]benzoate?
The IUPAC name of methyl 4-chloro-2-(3-hydroxypropylamino)-3-[(2-methoxy-4,6-dimethylpyrimidin-5-yl)carbamothioylamino]benzoate (CID 86632892) is methyl 4-chloro-2-(3-hydroxypropylamino)-3-[(2-methoxy-4,6-dimethylpyrimidin-5-yl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-2-(3-hydroxypropylamino)-3-[(2-methoxy-4,6-dimethylpyrimidin-5-yl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-chloro-2-(3-hydroxypropylamino)-3-[(2-methoxy-4,6-dimethylpyrimidin-5-yl)carbamothioylamino]benzoate is COC(=O)c1ccc(Cl)c(NC(=S)Nc2c(C)nc(OC)nc2C)c1NCCCO.
What is the InChIKey of methyl 4-chloro-2-(3-hydroxypropylamino)-3-[(2-methoxy-4,6-dimethylpyrimidin-5-yl)carbamothioylamino]benzoate?
The InChIKey is RCIKQLKCAMSQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O4S/c1-10-14(11(2)23-18(22-10)29-4)24-19(30)25-16-13(20)7-6-12(17(27)28-3)15(16)21-8-5-9-26/h6-7,21,26H,5,8-9H2,1-4H3,(H2,24,25,30).
What are the key properties of methyl 4-chloro-2-(3-hydroxypropylamino)-3-[(2-methoxy-4,6-dimethylpyrimidin-5-yl)carbamothioylamino]benzoate?
methyl 4-chloro-2-(3-hydroxypropylamino)-3-[(2-methoxy-4,6-dimethylpyrimidin-5-yl)carbamothioylamino]benzoate has a molecular weight of 453.95 g/mol, XLogP of 3.15, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(3-hydroxypropylamino)-3-[(2-methoxy-4,6-dimethylpyrimidin-5-yl)carbamothioylamino]benzoate is sourced from PubChem (CID 86632892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).