2-N-(1-adamantylmethyl)-4-N-cyclohexyl-6-methylpyrimidine-2,4-diamine

C22H34N4 — CID 46226014

IUPAC2-N-(1-adamantylmethyl)-4-N-cyclohexyl-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NC2CCCCC2)nc(NCC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C22H34N4/c1-15-7-20(25-19-5-3-2-4-6-19)26-21(24-15)23-14-22-11-16-8-17(12-22)10-18(9-16)13-22/h7,16-19H,2-6,8-14H2,1H3,(H2,23,24,25,26)
InChIKeySJRVGFYFSLJERE-UHFFFAOYSA-N
MW354.54 g/mol
LogP5.16
Rot. Bonds5

About 2-N-(1-adamantylmethyl)-4-N-cyclohexyl-6-methylpyrimidine-2,4-diamine

2-N-(1-adamantylmethyl)-4-N-cyclohexyl-6-methylpyrimidine-2,4-diamine (PubChem CID 46226014) has the molecular formula C22H34N4 and a molecular weight of 354.54 g/mol. Its IUPAC name is 2-N-(1-adamantylmethyl)-4-N-cyclohexyl-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-adamantylmethyl)-4-N-cyclohexyl-6-methylpyrimidine-2,4-diamine
PubChem CID46226014
Molecular FormulaC22H34N4
Molecular Weight354.54 g/mol
Exact Mass354.28
IUPAC Name2-N-(1-adamantylmethyl)-4-N-cyclohexyl-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NC2CCCCC2)nc(NCC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C22H34N4/c1-15-7-20(25-19-5-3-2-4-6-19)26-21(24-15)23-14-22-11-16-8-17(12-22)10-18(9-16)13-22/h7,16-19H,2-6,8-14H2,1H3,(H2,23,24,25,26)
InChIKeySJRVGFYFSLJERE-UHFFFAOYSA-N
XLogP5.16
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.54
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-adamantylmethyl)-4-N-cyclohexyl-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1-adamantylmethyl)-4-N-cyclohexyl-6-methylpyrimidine-2,4-diamine (CID 46226014) is 2-N-(1-adamantylmethyl)-4-N-cyclohexyl-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1-adamantylmethyl)-4-N-cyclohexyl-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1-adamantylmethyl)-4-N-cyclohexyl-6-methylpyrimidine-2,4-diamine is Cc1cc(NC2CCCCC2)nc(NCC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 2-N-(1-adamantylmethyl)-4-N-cyclohexyl-6-methylpyrimidine-2,4-diamine?
The InChIKey is SJRVGFYFSLJERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4/c1-15-7-20(25-19-5-3-2-4-6-19)26-21(24-15)23-14-22-11-16-8-17(12-22)10-18(9-16)13-22/h7,16-19H,2-6,8-14H2,1H3,(H2,23,24,25,26).
What are the key properties of 2-N-(1-adamantylmethyl)-4-N-cyclohexyl-6-methylpyrimidine-2,4-diamine?
2-N-(1-adamantylmethyl)-4-N-cyclohexyl-6-methylpyrimidine-2,4-diamine has a molecular weight of 354.54 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-adamantylmethyl)-4-N-cyclohexyl-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 46226014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).