4-N-(1-adamantyl)-6-N-(4-bromophenyl)pyrimidine-4,5,6-triamine

C20H24BrN5 — CID 19143464

IUPAC4-N-(1-adamantyl)-6-N-(4-bromophenyl)pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc(Br)cc2)ncnc1NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24BrN5/c21-15-1-3-16(4-2-15)25-18-17(22)19(24-11-23-18)26-20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,11-14H,5-10,22H2,(H2,23,24,25,26)
InChIKeyPNNYQJNPFAQDDN-UHFFFAOYSA-N
MW414.35 g/mol
LogP4.95
Rot. Bonds4

About 4-N-(1-adamantyl)-6-N-(4-bromophenyl)pyrimidine-4,5,6-triamine

4-N-(1-adamantyl)-6-N-(4-bromophenyl)pyrimidine-4,5,6-triamine (PubChem CID 19143464) has the molecular formula C20H24BrN5 and a molecular weight of 414.35 g/mol. Its IUPAC name is 4-N-(1-adamantyl)-6-N-(4-bromophenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(1-adamantyl)-6-N-(4-bromophenyl)pyrimidine-4,5,6-triamine
PubChem CID19143464
Molecular FormulaC20H24BrN5
Molecular Weight414.35 g/mol
Exact Mass413.12
IUPAC Name4-N-(1-adamantyl)-6-N-(4-bromophenyl)pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc(Br)cc2)ncnc1NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24BrN5/c21-15-1-3-16(4-2-15)25-18-17(22)19(24-11-23-18)26-20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,11-14H,5-10,22H2,(H2,23,24,25,26)
InChIKeyPNNYQJNPFAQDDN-UHFFFAOYSA-N
XLogP4.95
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(1-adamantyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19143468
4-N-(1-adamantyl)-6-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine
CID 19143460
4-N-(4-bromophenyl)-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19148779
6-N-(4-bromophenyl)-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,5,6-triamine
CID 19145827
4-N-(1-adamantyl)-6-phenoxypyrimidine-4,5-diamine
CID 19143509
6-N-(4-bromophenyl)-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544983
4-N-(1-adamantyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19143479
6-N-(4-bromophenyl)-4-N-(3,4-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 22546240
4-N-(1-adamantyl)-6-N-[(2-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19143547
4-N-(4-bromophenyl)-6-piperidin-1-ylpyrimidine-4,5-diamine
CID 19137506
6-(azepan-1-yl)-4-N-(4-bromophenyl)pyrimidine-4,5-diamine
CID 19137871
4-N-(1-adamantyl)-6-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19143485

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-adamantyl)-6-N-(4-bromophenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(1-adamantyl)-6-N-(4-bromophenyl)pyrimidine-4,5,6-triamine (CID 19143464) is 4-N-(1-adamantyl)-6-N-(4-bromophenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(1-adamantyl)-6-N-(4-bromophenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(1-adamantyl)-6-N-(4-bromophenyl)pyrimidine-4,5,6-triamine is Nc1c(Nc2ccc(Br)cc2)ncnc1NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-N-(1-adamantyl)-6-N-(4-bromophenyl)pyrimidine-4,5,6-triamine?
The InChIKey is PNNYQJNPFAQDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5/c21-15-1-3-16(4-2-15)25-18-17(22)19(24-11-23-18)26-20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,11-14H,5-10,22H2,(H2,23,24,25,26).
What are the key properties of 4-N-(1-adamantyl)-6-N-(4-bromophenyl)pyrimidine-4,5,6-triamine?
4-N-(1-adamantyl)-6-N-(4-bromophenyl)pyrimidine-4,5,6-triamine has a molecular weight of 414.35 g/mol, XLogP of 4.95, 4 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-bromophenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19143464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).