5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride

C13H19Cl2N5O2 — CID 21280986

IUPAC5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1N.Cl.Cl
InChIInChI=1S/C13H17N5O2.2ClH/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15;;/h4-6H,3,14H2,1-2H3,(H4,15,16,17,18);2*1H
InChIKeyKALQTQSWCXHLSQ-UHFFFAOYSA-N
MW348.23 g/mol
LogP1.67
Rot. Bonds4

About 5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride

5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride (PubChem CID 21280986) has the molecular formula C13H19Cl2N5O2 and a molecular weight of 348.23 g/mol. Its IUPAC name is 5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride.

Molecular Properties

Compound Name5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
PubChem CID21280986
Molecular FormulaC13H19Cl2N5O2
Molecular Weight348.23 g/mol
Exact Mass347.09
IUPAC Name5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1N.Cl.Cl
InChIInChI=1S/C13H17N5O2.2ClH/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15;;/h4-6H,3,14H2,1-2H3,(H4,15,16,17,18);2*1H
InChIKeyKALQTQSWCXHLSQ-UHFFFAOYSA-N
XLogP1.67
TPSA122.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride?
The IUPAC name of 5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride (CID 21280986) is 5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride.
What is the SMILES notation for 5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride?
The canonical SMILES for 5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N.Cl.Cl.
What is the InChIKey of 5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride?
The InChIKey is KALQTQSWCXHLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2.2ClH/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15;;/h4-6H,3,14H2,1-2H3,(H4,15,16,17,18);2*1H.
What are the key properties of 5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride?
5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride has a molecular weight of 348.23 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride is sourced from PubChem (CID 21280986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).