6-[[4-(aminomethyl)cyclohexyl]methyl]-5-bromo-2-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine

C23H28BrN5 — CID 68801049

IUPAC6-[[4-(aminomethyl)cyclohexyl]methyl]-5-bromo-2-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine
SMILESNCC1CCC(Cc2nc(NCc3cccc4ccccc34)nc(N)c2Br)CC1
InChIInChI=1S/C23H28BrN5/c24-21-20(12-15-8-10-16(13-25)11-9-15)28-23(29-22(21)26)27-14-18-6-3-5-17-4-1-2-7-19(17)18/h1-7,15-16H,8-14,25H2,(H3,26,27,28,29)
InChIKeyPYPDZNCAMBKRKY-UHFFFAOYSA-N
MW454.42 g/mol
LogP4.89
Rot. Bonds6

About 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-bromo-2-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine

6-[[4-(aminomethyl)cyclohexyl]methyl]-5-bromo-2-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 68801049) has the molecular formula C23H28BrN5 and a molecular weight of 454.42 g/mol. Its IUPAC name is 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-bromo-2-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-(aminomethyl)cyclohexyl]methyl]-5-bromo-2-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine
PubChem CID68801049
Molecular FormulaC23H28BrN5
Molecular Weight454.42 g/mol
Exact Mass453.15
IUPAC Name6-[[4-(aminomethyl)cyclohexyl]methyl]-5-bromo-2-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine
SMILESNCC1CCC(Cc2nc(NCc3cccc4ccccc34)nc(N)c2Br)CC1
InChIInChI=1S/C23H28BrN5/c24-21-20(12-15-8-10-16(13-25)11-9-15)28-23(29-22(21)26)27-14-18-6-3-5-17-4-1-2-7-19(17)18/h1-7,15-16H,8-14,25H2,(H3,26,27,28,29)
InChIKeyPYPDZNCAMBKRKY-UHFFFAOYSA-N
XLogP4.89
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-bromo-2-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-bromo-2-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine (CID 68801049) is 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-bromo-2-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-bromo-2-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-bromo-2-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine is NCC1CCC(Cc2nc(NCc3cccc4ccccc34)nc(N)c2Br)CC1.
What is the InChIKey of 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-bromo-2-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is PYPDZNCAMBKRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN5/c24-21-20(12-15-8-10-16(13-25)11-9-15)28-23(29-22(21)26)27-14-18-6-3-5-17-4-1-2-7-19(17)18/h1-7,15-16H,8-14,25H2,(H3,26,27,28,29).
What are the key properties of 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-bromo-2-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine?
6-[[4-(aminomethyl)cyclohexyl]methyl]-5-bromo-2-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 454.42 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-bromo-2-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68801049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).