[4-[[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid

C18H19BClN3O2S — CID 74221564

IUPAC[4-[[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCCc1c(C)nc(-c2ccc(Cl)s2)nc1NCc1ccc(B(O)O)cc1
InChIInChI=1S/C18H19BClN3O2S/c1-3-14-11(2)22-18(15-8-9-16(20)26-15)23-17(14)21-10-12-4-6-13(7-5-12)19(24)25/h4-9,24-25H,3,10H2,1-2H3,(H,21,22,23)
InChIKeyOWPOFOBMVWBXRR-UHFFFAOYSA-N
MW387.70 g/mol
LogP3.02
Rot. Bonds6

About [4-[[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid

[4-[[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 74221564) has the molecular formula C18H19BClN3O2S and a molecular weight of 387.70 g/mol. Its IUPAC name is [4-[[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
PubChem CID74221564
Molecular FormulaC18H19BClN3O2S
Molecular Weight387.70 g/mol
Exact Mass387.10
IUPAC Name[4-[[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCCc1c(C)nc(-c2ccc(Cl)s2)nc1NCc1ccc(B(O)O)cc1
InChIInChI=1S/C18H19BClN3O2S/c1-3-14-11(2)22-18(15-8-9-16(20)26-15)23-17(14)21-10-12-4-6-13(7-5-12)19(24)25/h4-9,24-25H,3,10H2,1-2H3,(H,21,22,23)
InChIKeyOWPOFOBMVWBXRR-UHFFFAOYSA-N
XLogP3.02
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.70
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 74221564) is [4-[[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid is CCc1c(C)nc(-c2ccc(Cl)s2)nc1NCc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is OWPOFOBMVWBXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BClN3O2S/c1-3-14-11(2)22-18(15-8-9-16(20)26-15)23-17(14)21-10-12-4-6-13(7-5-12)19(24)25/h4-9,24-25H,3,10H2,1-2H3,(H,21,22,23).
What are the key properties of [4-[[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
[4-[[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 387.70 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 74221564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).