3-chloro-2-[(pyrimidin-5-ylamino)methyl]phenol

C11H10ClN3O — CID 107588343

IUPAC3-chloro-2-[(pyrimidin-5-ylamino)methyl]phenol
SMILESOc1cccc(Cl)c1CNc1cncnc1
InChIInChI=1S/C11H10ClN3O/c12-10-2-1-3-11(16)9(10)6-15-8-4-13-7-14-5-8/h1-5,7,15-16H,6H2
InChIKeyXOTZHKJSAGNBTP-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.45
Rot. Bonds3

About 3-chloro-2-[(pyrimidin-5-ylamino)methyl]phenol

3-chloro-2-[(pyrimidin-5-ylamino)methyl]phenol (PubChem CID 107588343) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is 3-chloro-2-[(pyrimidin-5-ylamino)methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(pyrimidin-5-ylamino)methyl]phenol
PubChem CID107588343
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC Name3-chloro-2-[(pyrimidin-5-ylamino)methyl]phenol
SMILESOc1cccc(Cl)c1CNc1cncnc1
InChIInChI=1S/C11H10ClN3O/c12-10-2-1-3-11(16)9(10)6-15-8-4-13-7-14-5-8/h1-5,7,15-16H,6H2
InChIKeyXOTZHKJSAGNBTP-UHFFFAOYSA-N
XLogP2.45
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol
CID 82812257
3-chloro-2-[(4-hydroxy-3-methylanilino)methyl]phenol
CID 113276536
3-chloro-2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol
CID 115564169
3-chloro-2-[(4-propan-2-yloxyanilino)methyl]phenol
CID 79479384
3-[(2-chloro-6-hydroxyphenyl)methylamino]benzoic acid
CID 114317931
3-chloro-2-[(3-iodo-4-methylanilino)methyl]phenol
CID 114318031
N-[(2-amino-6-chlorophenyl)methyl]pyridin-3-amine
CID 169152040
3-chloro-2-[(4-pentylanilino)methyl]phenol
CID 114317906
3-chloro-2-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 114317962
3-chloro-2-[(2-iodoanilino)methyl]phenol
CID 113276494
2-[(4-bromo-2,6-dichloroanilino)methyl]-3-chlorophenol
CID 114317923
2-[4-[(2-chloro-6-hydroxyphenyl)methylamino]phenoxy]acetonitrile
CID 78964633

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(pyrimidin-5-ylamino)methyl]phenol?
The IUPAC name of 3-chloro-2-[(pyrimidin-5-ylamino)methyl]phenol (CID 107588343) is 3-chloro-2-[(pyrimidin-5-ylamino)methyl]phenol.
What is the SMILES notation for 3-chloro-2-[(pyrimidin-5-ylamino)methyl]phenol?
The canonical SMILES for 3-chloro-2-[(pyrimidin-5-ylamino)methyl]phenol is Oc1cccc(Cl)c1CNc1cncnc1.
What is the InChIKey of 3-chloro-2-[(pyrimidin-5-ylamino)methyl]phenol?
The InChIKey is XOTZHKJSAGNBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O/c12-10-2-1-3-11(16)9(10)6-15-8-4-13-7-14-5-8/h1-5,7,15-16H,6H2.
What are the key properties of 3-chloro-2-[(pyrimidin-5-ylamino)methyl]phenol?
3-chloro-2-[(pyrimidin-5-ylamino)methyl]phenol has a molecular weight of 235.67 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(pyrimidin-5-ylamino)methyl]phenol is sourced from PubChem (CID 107588343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).