5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine;hydrochloride

C19H20Cl2N4O — CID 155550798

IUPAC5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine;hydrochloride
SMILESCl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOc2ccccc2)n1
InChIInChI=1S/C19H19ClN4O.ClH/c20-14-7-4-6-13(12-14)17-16(23-19(22)24-18(17)21)10-5-11-25-15-8-2-1-3-9-15;/h1-4,6-9,12H,5,10-11H2,(H4,21,22,23,24);1H
InChIKeyUBZXHBFFZRPMRT-UHFFFAOYSA-N
MW391.30 g/mol
LogP4.39
Rot. Bonds6

About 5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine;hydrochloride

5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine;hydrochloride (PubChem CID 155550798) has the molecular formula C19H20Cl2N4O and a molecular weight of 391.30 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine;hydrochloride
PubChem CID155550798
Molecular FormulaC19H20Cl2N4O
Molecular Weight391.30 g/mol
Exact Mass390.10
IUPAC Name5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine;hydrochloride
SMILESCl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOc2ccccc2)n1
InChIInChI=1S/C19H19ClN4O.ClH/c20-14-7-4-6-13(12-14)17-16(23-19(22)24-18(17)21)10-5-11-25-15-8-2-1-3-9-15;/h1-4,6-9,12H,5,10-11H2,(H4,21,22,23,24);1H
InChIKeyUBZXHBFFZRPMRT-UHFFFAOYSA-N
XLogP4.39
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine;hydrochloride?
The IUPAC name of 5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine;hydrochloride (CID 155550798) is 5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine;hydrochloride.
What is the SMILES notation for 5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine;hydrochloride?
The canonical SMILES for 5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine;hydrochloride is Cl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOc2ccccc2)n1.
What is the InChIKey of 5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine;hydrochloride?
The InChIKey is UBZXHBFFZRPMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O.ClH/c20-14-7-4-6-13(12-14)17-16(23-19(22)24-18(17)21)10-5-11-25-15-8-2-1-3-9-15;/h1-4,6-9,12H,5,10-11H2,(H4,21,22,23,24);1H.
What are the key properties of 5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine;hydrochloride?
5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine;hydrochloride has a molecular weight of 391.30 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine;hydrochloride is sourced from PubChem (CID 155550798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).