2-chloro-6-[[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]methyl]phenol

C15H17ClN4O — CID 138020211

IUPAC2-chloro-6-[[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]methyl]phenol
SMILESCN1CCc2ncnc(NCc3cccc(Cl)c3O)c2C1
InChIInChI=1S/C15H17ClN4O/c1-20-6-5-13-11(8-20)15(19-9-18-13)17-7-10-3-2-4-12(16)14(10)21/h2-4,9,21H,5-8H2,1H3,(H,17,18,19)
InChIKeyJVYPXHBGIOJVPL-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.44
Rot. Bonds3

About 2-chloro-6-[[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]methyl]phenol

2-chloro-6-[[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]methyl]phenol (PubChem CID 138020211) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 2-chloro-6-[[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]methyl]phenol
PubChem CID138020211
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name2-chloro-6-[[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]methyl]phenol
SMILESCN1CCc2ncnc(NCc3cccc(Cl)c3O)c2C1
InChIInChI=1S/C15H17ClN4O/c1-20-6-5-13-11(8-20)15(19-9-18-13)17-7-10-3-2-4-12(16)14(10)21/h2-4,9,21H,5-8H2,1H3,(H,17,18,19)
InChIKeyJVYPXHBGIOJVPL-UHFFFAOYSA-N
XLogP2.44
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]methyl]phenol?
The IUPAC name of 2-chloro-6-[[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]methyl]phenol (CID 138020211) is 2-chloro-6-[[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]methyl]phenol.
What is the SMILES notation for 2-chloro-6-[[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]methyl]phenol?
The canonical SMILES for 2-chloro-6-[[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]methyl]phenol is CN1CCc2ncnc(NCc3cccc(Cl)c3O)c2C1.
What is the InChIKey of 2-chloro-6-[[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]methyl]phenol?
The InChIKey is JVYPXHBGIOJVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-20-6-5-13-11(8-20)15(19-9-18-13)17-7-10-3-2-4-12(16)14(10)21/h2-4,9,21H,5-8H2,1H3,(H,17,18,19).
What are the key properties of 2-chloro-6-[[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]methyl]phenol?
2-chloro-6-[[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]methyl]phenol has a molecular weight of 304.78 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]methyl]phenol is sourced from PubChem (CID 138020211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).