6-chloro-2-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-2,4-diamine

C13H14ClN5O2 — CID 3099350

IUPAC6-chloro-2-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-2,4-diamine
SMILESCOc1ccc(C=NNc2nc(N)cc(Cl)n2)cc1OC
InChIInChI=1S/C13H14ClN5O2/c1-20-9-4-3-8(5-10(9)21-2)7-16-19-13-17-11(14)6-12(15)18-13/h3-7H,1-2H3,(H3,15,17,18,19)
InChIKeyRRMPYZNGEFRHNU-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.18
Rot. Bonds5

About 6-chloro-2-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-2,4-diamine

6-chloro-2-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-2,4-diamine (PubChem CID 3099350) has the molecular formula C13H14ClN5O2 and a molecular weight of 307.74 g/mol. Its IUPAC name is 6-chloro-2-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-2,4-diamine
PubChem CID3099350
Molecular FormulaC13H14ClN5O2
Molecular Weight307.74 g/mol
Exact Mass307.08
IUPAC Name6-chloro-2-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-2,4-diamine
SMILESCOc1ccc(C=NNc2nc(N)cc(Cl)n2)cc1OC
InChIInChI=1S/C13H14ClN5O2/c1-20-9-4-3-8(5-10(9)21-2)7-16-19-13-17-11(14)6-12(15)18-13/h3-7H,1-2H3,(H3,15,17,18,19)
InChIKeyRRMPYZNGEFRHNU-UHFFFAOYSA-N
XLogP2.18
TPSA94.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-2,4-diamine (CID 3099350) is 6-chloro-2-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-2,4-diamine is COc1ccc(C=NNc2nc(N)cc(Cl)n2)cc1OC.
What is the InChIKey of 6-chloro-2-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-2,4-diamine?
The InChIKey is RRMPYZNGEFRHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O2/c1-20-9-4-3-8(5-10(9)21-2)7-16-19-13-17-11(14)6-12(15)18-13/h3-7H,1-2H3,(H3,15,17,18,19).
What are the key properties of 6-chloro-2-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-2,4-diamine?
6-chloro-2-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-2,4-diamine has a molecular weight of 307.74 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-2,4-diamine is sourced from PubChem (CID 3099350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).