ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate

C25H31N3O2 — CID 157293221

IUPACethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1
InChIInChI=1S/C25H31N3O2/c1-2-30-24(29)20-3-4-21(23(10-20)27-15-22-5-6-26-16-28-22)14-25-11-17-7-18(12-25)9-19(8-17)13-25/h3-6,10,16-19,27H,2,7-9,11-15H2,1H3
InChIKeyNZQSYNVUFAJIAD-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.02
Rot. Bonds7

About ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate

ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate (PubChem CID 157293221) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate
PubChem CID157293221
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Nameethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1
InChIInChI=1S/C25H31N3O2/c1-2-30-24(29)20-3-4-21(23(10-20)27-15-22-5-6-26-16-28-22)14-25-11-17-7-18(12-25)9-19(8-17)13-25/h3-6,10,16-19,27H,2,7-9,11-15H2,1H3
InChIKeyNZQSYNVUFAJIAD-UHFFFAOYSA-N
XLogP5.02
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate 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

3-[(2-Methoxy-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidine-6-carbonyl)-amino]-4-methyl-benzoic acid methyl ester
CID 57524820
(Z)-tert-Butyl 4-(adamantan-1-ylamino)-3-((pyrimidin-5-ylmethylene)amino)benzoate
CID 91801200
Methyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate
CID 17748019
N-(3-acetylphenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A13)
CID 76401490
Propyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate
CID 1563678
Ethyl 3-[(6-phenylpyrimidin-4-yl)amino]benzoate
CID 16014858
Methyl 3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethylcarbamoylamino]benzoate
CID 44525970
ethyl 3-[[(E)-N'-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]carbamimidoyl]amino]benzoate
CID 44532427
4-[2-(3-Phenylanilino)pyrimidin-4-yl]benzoic acid
CID 145963006
3-[[4-(3-Pyridinyl)-2-pyrimidinyl]amino]benzoic acid methyl ester
CID 11438191
Ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate
CID 71767527
Methyl 3'-methyl-5'-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}biphenyl-3-carboxylate
CID 90041495

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate?
The IUPAC name of ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate (CID 157293221) is ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate.
What is the SMILES notation for ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate?
The canonical SMILES for ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate is CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1.
What is the InChIKey of ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate?
The InChIKey is NZQSYNVUFAJIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-2-30-24(29)20-3-4-21(23(10-20)27-15-22-5-6-26-16-28-22)14-25-11-17-7-18(12-25)9-19(8-17)13-25/h3-6,10,16-19,27H,2,7-9,11-15H2,1H3.
What are the key properties of ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate?
ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate has a molecular weight of 405.54 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate is sourced from PubChem (CID 157293221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).