4-N-[(2-chlorophenyl)methyl]-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine

C14H18ClN5O — CID 19150506

IUPAC4-N-[(2-chlorophenyl)methyl]-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine
SMILESCOCCNc1ncnc(NCc2ccccc2Cl)c1N
InChIInChI=1S/C14H18ClN5O/c1-21-7-6-17-13-12(16)14(20-9-19-13)18-8-10-4-2-3-5-11(10)15/h2-5,9H,6-8,16H2,1H3,(H2,17,18,19,20)
InChIKeyTUXVFZZJXWMPQH-UHFFFAOYSA-N
MW307.79 g/mol
LogP2.38
Rot. Bonds7

About 4-N-[(2-chlorophenyl)methyl]-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine

4-N-[(2-chlorophenyl)methyl]-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine (PubChem CID 19150506) has the molecular formula C14H18ClN5O and a molecular weight of 307.79 g/mol. Its IUPAC name is 4-N-[(2-chlorophenyl)methyl]-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-[(2-chlorophenyl)methyl]-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine
PubChem CID19150506
Molecular FormulaC14H18ClN5O
Molecular Weight307.79 g/mol
Exact Mass307.12
IUPAC Name4-N-[(2-chlorophenyl)methyl]-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine
SMILESCOCCNc1ncnc(NCc2ccccc2Cl)c1N
InChIInChI=1S/C14H18ClN5O/c1-21-7-6-17-13-12(16)14(20-9-19-13)18-8-10-4-2-3-5-11(10)15/h2-5,9H,6-8,16H2,1H3,(H2,17,18,19,20)
InChIKeyTUXVFZZJXWMPQH-UHFFFAOYSA-N
XLogP2.38
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-[(2-chlorophenyl)methyl]-6-N-propylpyrimidine-4,5,6-triamine
CID 19135528
4-N-[(2-chlorophenyl)methyl]-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine
CID 19145647
6-N-[(2-chlorophenyl)methyl]-4-N,4-N-dimethylpyrimidine-4,5,6-triamine
CID 19137045
6-N-[(2-chlorophenyl)methyl]-4-N-(2-methylphenyl)pyrimidine-4,5,6-triamine
CID 19147870
6-N-[(2-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)pyrimidine-4,5,6-triamine
CID 19146169
4-N-(2-methoxyethyl)-6-N-methylpyrimidine-4,5,6-triamine
CID 19135072
6-hydrazinyl-4-N-(2-methoxyethyl)pyrimidine-4,5-diamine
CID 19150351
6-N-[(2-chlorophenyl)methyl]-4-N-(2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19142949
4-N-(4-bromophenyl)-6-N-[(2-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19148860
6-N-(2-methoxyethyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5,6-triamine
CID 22542825
6-N-[(2-chlorophenyl)methyl]-4-N-(2,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 19146799
4-N-[(2-chlorophenyl)methyl]-5-propylpyrimidine-4,6-diamine
CID 80784843

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-chlorophenyl)methyl]-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-[(2-chlorophenyl)methyl]-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine (CID 19150506) is 4-N-[(2-chlorophenyl)methyl]-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-[(2-chlorophenyl)methyl]-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-[(2-chlorophenyl)methyl]-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine is COCCNc1ncnc(NCc2ccccc2Cl)c1N.
What is the InChIKey of 4-N-[(2-chlorophenyl)methyl]-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine?
The InChIKey is TUXVFZZJXWMPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O/c1-21-7-6-17-13-12(16)14(20-9-19-13)18-8-10-4-2-3-5-11(10)15/h2-5,9H,6-8,16H2,1H3,(H2,17,18,19,20).
What are the key properties of 4-N-[(2-chlorophenyl)methyl]-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine?
4-N-[(2-chlorophenyl)methyl]-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine has a molecular weight of 307.79 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-chlorophenyl)methyl]-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19150506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).