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

C22H29N5O — CID 19143468

IUPAC4-N-(1-adamantyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
SMILESCCOc1ccc(Nc2ncnc(NC34CC5CC(CC(C5)C3)C4)c2N)cc1
InChIInChI=1S/C22H29N5O/c1-2-28-18-5-3-17(4-6-18)26-20-19(23)21(25-13-24-20)27-22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,13-16H,2,7-12,23H2,1H3,(H2,24,25,26,27)
InChIKeyWDVHJDYOTPJDQO-UHFFFAOYSA-N
MW379.51 g/mol
LogP4.58
Rot. Bonds6

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

4-N-(1-adamantyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine (PubChem CID 19143468) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 4-N-(1-adamantyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(1-adamantyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
PubChem CID19143468
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name4-N-(1-adamantyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
SMILESCCOc1ccc(Nc2ncnc(NC34CC5CC(CC(C5)C3)C4)c2N)cc1
InChIInChI=1S/C22H29N5O/c1-2-28-18-5-3-17(4-6-18)26-20-19(23)21(25-13-24-20)27-22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,13-16H,2,7-12,23H2,1H3,(H2,24,25,26,27)
InChIKeyWDVHJDYOTPJDQO-UHFFFAOYSA-N
XLogP4.58
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-N-(1-adamantyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(1-adamantyl)-6-N-(4-bromophenyl)pyrimidine-4,5,6-triamine
CID 19143464
4-N-(4-ethoxyphenyl)-6-N-phenylpyrimidine-4,5,6-triamine
CID 19147676
6-ethoxy-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine
CID 19149233
4-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19148675
4-N-cyclopentyl-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19149265
4-N-(1-adamantyl)-6-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine
CID 19143460
4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 19149280
4-N-(2,5-difluorophenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19149262
4-N-(1-adamantyl)-6-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19143485
4-N-(4-ethoxyphenyl)-6-phenoxypyrimidine-4,5-diamine
CID 19149235
4-N-(1-adamantyl)-6-phenoxypyrimidine-4,5-diamine
CID 19143509
6-N-(4-ethoxyphenyl)-4-N-(3-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 22543912

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-adamantyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(1-adamantyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine (CID 19143468) is 4-N-(1-adamantyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(1-adamantyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(1-adamantyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine is CCOc1ccc(Nc2ncnc(NC34CC5CC(CC(C5)C3)C4)c2N)cc1.
What is the InChIKey of 4-N-(1-adamantyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine?
The InChIKey is WDVHJDYOTPJDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-2-28-18-5-3-17(4-6-18)26-20-19(23)21(25-13-24-20)27-22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,13-16H,2,7-12,23H2,1H3,(H2,24,25,26,27).
What are the key properties of 4-N-(1-adamantyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine?
4-N-(1-adamantyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine has a molecular weight of 379.51 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-adamantyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19143468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).