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

C22H29N5 — CID 19143479

IUPAC4-N-(1-adamantyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
SMILESCc1ccc(CNc2ncnc(NC34CC5CC(CC(C5)C3)C4)c2N)cc1
InChIInChI=1S/C22H29N5/c1-14-2-4-15(5-3-14)12-24-20-19(23)21(26-13-25-20)27-22-9-16-6-17(10-22)8-18(7-16)11-22/h2-5,13,16-18H,6-12,23H2,1H3,(H2,24,25,26,27)
InChIKeyLNHBBDLLDLTQGW-UHFFFAOYSA-N
MW363.51 g/mol
LogP4.36
Rot. Bonds5

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

4-N-(1-adamantyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine (PubChem CID 19143479) has the molecular formula C22H29N5 and a molecular weight of 363.51 g/mol. Its IUPAC name is 4-N-(1-adamantyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(1-adamantyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
PubChem CID19143479
Molecular FormulaC22H29N5
Molecular Weight363.51 g/mol
Exact Mass363.24
IUPAC Name4-N-(1-adamantyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
SMILESCc1ccc(CNc2ncnc(NC34CC5CC(CC(C5)C3)C4)c2N)cc1
InChIInChI=1S/C22H29N5/c1-14-2-4-15(5-3-14)12-24-20-19(23)21(26-13-25-20)27-22-9-16-6-17(10-22)8-18(7-16)11-22/h2-5,13,16-18H,6-12,23H2,1H3,(H2,24,25,26,27)
InChIKeyLNHBBDLLDLTQGW-UHFFFAOYSA-N
XLogP4.36
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1-adamantyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(1-adamantyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine (CID 19143479) is 4-N-(1-adamantyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(1-adamantyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(1-adamantyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine is Cc1ccc(CNc2ncnc(NC34CC5CC(CC(C5)C3)C4)c2N)cc1.
What is the InChIKey of 4-N-(1-adamantyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine?
The InChIKey is LNHBBDLLDLTQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5/c1-14-2-4-15(5-3-14)12-24-20-19(23)21(26-13-25-20)27-22-9-16-6-17(10-22)8-18(7-16)11-22/h2-5,13,16-18H,6-12,23H2,1H3,(H2,24,25,26,27).
What are the key properties of 4-N-(1-adamantyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine?
4-N-(1-adamantyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine has a molecular weight of 363.51 g/mol, XLogP of 4.36, 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-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19143479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).