4-N-(1-adamantyl)-6-N-[(2-chlorophenyl)methyl]pyrimidine-4,5,6-triamine

C21H26ClN5 — CID 19143547

IUPAC4-N-(1-adamantyl)-6-N-[(2-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
SMILESNc1c(NCc2ccccc2Cl)ncnc1NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26ClN5/c22-17-4-2-1-3-16(17)11-24-19-18(23)20(26-12-25-19)27-21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,12-15H,5-11,23H2,(H2,24,25,26,27)
InChIKeyZNXGYDJWRYLCQV-UHFFFAOYSA-N
MW383.93 g/mol
LogP4.70
Rot. Bonds5

About 4-N-(1-adamantyl)-6-N-[(2-chlorophenyl)methyl]pyrimidine-4,5,6-triamine

4-N-(1-adamantyl)-6-N-[(2-chlorophenyl)methyl]pyrimidine-4,5,6-triamine (PubChem CID 19143547) has the molecular formula C21H26ClN5 and a molecular weight of 383.93 g/mol. Its IUPAC name is 4-N-(1-adamantyl)-6-N-[(2-chlorophenyl)methyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(1-adamantyl)-6-N-[(2-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
PubChem CID19143547
Molecular FormulaC21H26ClN5
Molecular Weight383.93 g/mol
Exact Mass383.19
IUPAC Name4-N-(1-adamantyl)-6-N-[(2-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
SMILESNc1c(NCc2ccccc2Cl)ncnc1NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26ClN5/c22-17-4-2-1-3-16(17)11-24-19-18(23)20(26-12-25-19)27-21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,12-15H,5-11,23H2,(H2,24,25,26,27)
InChIKeyZNXGYDJWRYLCQV-UHFFFAOYSA-N
XLogP4.70
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.93
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(1-adamantyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19143479
N-[(2-chlorophenyl)methyl]adamantan-1-amine
CID 4719217
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
4-N-[(2-chlorophenyl)methyl]-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine
CID 19150506
6-N-[(2-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)pyrimidine-4,5,6-triamine
CID 19146169
4-N-(1-adamantyl)-6-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine
CID 19143460
4-N-[(2-chlorophenyl)methyl]-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine
CID 19140895
4-N-[(2-chlorophenyl)methyl]-6-cyclohexyloxypyrimidine-4,5-diamine
CID 19154177
6-N-[(2-chlorophenyl)methyl]-4-N-(2,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 19146799
4-N-(4-bromophenyl)-6-N-[(2-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19148860

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-adamantyl)-6-N-[(2-chlorophenyl)methyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(1-adamantyl)-6-N-[(2-chlorophenyl)methyl]pyrimidine-4,5,6-triamine (CID 19143547) is 4-N-(1-adamantyl)-6-N-[(2-chlorophenyl)methyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(1-adamantyl)-6-N-[(2-chlorophenyl)methyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(1-adamantyl)-6-N-[(2-chlorophenyl)methyl]pyrimidine-4,5,6-triamine is Nc1c(NCc2ccccc2Cl)ncnc1NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-N-(1-adamantyl)-6-N-[(2-chlorophenyl)methyl]pyrimidine-4,5,6-triamine?
The InChIKey is ZNXGYDJWRYLCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5/c22-17-4-2-1-3-16(17)11-24-19-18(23)20(26-12-25-19)27-21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,12-15H,5-11,23H2,(H2,24,25,26,27).
What are the key properties of 4-N-(1-adamantyl)-6-N-[(2-chlorophenyl)methyl]pyrimidine-4,5,6-triamine?
4-N-(1-adamantyl)-6-N-[(2-chlorophenyl)methyl]pyrimidine-4,5,6-triamine has a molecular weight of 383.93 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-adamantyl)-6-N-[(2-chlorophenyl)methyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19143547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).