methyl 4-[[[(4aE,7E)-2,7-dichloro-6,9-dihydrocycloocta[d]pyrimidin-4-yl]amino]methyl]benzoate

C19H17Cl2N3O2 — CID 142260549

IUPACmethyl 4-[[[(4aE,7E)-2,7-dichloro-6,9-dihydrocycloocta[d]pyrimidin-4-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nc(Cl)nc3/c2=C\C/C(Cl)=C\CC=3)cc1
InChIInChI=1S/C19H17Cl2N3O2/c1-26-18(25)13-7-5-12(6-8-13)11-22-17-15-10-9-14(20)3-2-4-16(15)23-19(21)24-17/h3-8,10H,2,9,11H2,1H3,(H,22,23,24)/b14-3+,15-10+,16-4?
InChIKeyAICZLRSMFNIGPY-KKLOZQKISA-N
MW390.27 g/mol
LogP3.01
Rot. Bonds4

About methyl 4-[[[(4aE,7E)-2,7-dichloro-6,9-dihydrocycloocta[d]pyrimidin-4-yl]amino]methyl]benzoate

methyl 4-[[[(4aE,7E)-2,7-dichloro-6,9-dihydrocycloocta[d]pyrimidin-4-yl]amino]methyl]benzoate (PubChem CID 142260549) has the molecular formula C19H17Cl2N3O2 and a molecular weight of 390.27 g/mol. Its IUPAC name is methyl 4-[[[(4aE,7E)-2,7-dichloro-6,9-dihydrocycloocta[d]pyrimidin-4-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(4aE,7E)-2,7-dichloro-6,9-dihydrocycloocta[d]pyrimidin-4-yl]amino]methyl]benzoate
PubChem CID142260549
Molecular FormulaC19H17Cl2N3O2
Molecular Weight390.27 g/mol
Exact Mass389.07
IUPAC Namemethyl 4-[[[(4aE,7E)-2,7-dichloro-6,9-dihydrocycloocta[d]pyrimidin-4-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nc(Cl)nc3/c2=C\C/C(Cl)=C\CC=3)cc1
InChIInChI=1S/C19H17Cl2N3O2/c1-26-18(25)13-7-5-12(6-8-13)11-22-17-15-10-9-14(20)3-2-4-16(15)23-19(21)24-17/h3-8,10H,2,9,11H2,1H3,(H,22,23,24)/b14-3+,15-10+,16-4?
InChIKeyAICZLRSMFNIGPY-KKLOZQKISA-N
XLogP3.01
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[(4aE,7E)-2,7-dichloro-6,9-dihydrocycloocta[d]pyrimidin-4-yl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[[4-chloro-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzoate
CID 22478849
methyl 2,5-dichloro-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxylate
CID 87422205
methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate
CID 86670615
methyl 4-[[(5-cyano-2-methylpyrimidin-4-yl)amino]methyl]benzoate
CID 71173554
methyl 4-chloro-2-[(4-methoxyphenyl)methylamino]-3-methylquinoline-6-carboxylate
CID 156831006
methyl 6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylate
CID 146669717
methyl 4-[[(3-methyl-2-pyridinyl)amino]methyl]benzoate
CID 83316546
methyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate
CID 58629113
methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234
methyl 4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]benzoate
CID 17424151
methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride
CID 141308228
methyl 4-[(2,2-dimethylhydrazinyl)methyl]benzoate
CID 83006457

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(4aE,7E)-2,7-dichloro-6,9-dihydrocycloocta[d]pyrimidin-4-yl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(4aE,7E)-2,7-dichloro-6,9-dihydrocycloocta[d]pyrimidin-4-yl]amino]methyl]benzoate (CID 142260549) is methyl 4-[[[(4aE,7E)-2,7-dichloro-6,9-dihydrocycloocta[d]pyrimidin-4-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(4aE,7E)-2,7-dichloro-6,9-dihydrocycloocta[d]pyrimidin-4-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(4aE,7E)-2,7-dichloro-6,9-dihydrocycloocta[d]pyrimidin-4-yl]amino]methyl]benzoate is COC(=O)c1ccc(CNc2nc(Cl)nc3/c2=C\C/C(Cl)=C\CC=3)cc1.
What is the InChIKey of methyl 4-[[[(4aE,7E)-2,7-dichloro-6,9-dihydrocycloocta[d]pyrimidin-4-yl]amino]methyl]benzoate?
The InChIKey is AICZLRSMFNIGPY-KKLOZQKISA-N. The full InChI is InChI=1S/C19H17Cl2N3O2/c1-26-18(25)13-7-5-12(6-8-13)11-22-17-15-10-9-14(20)3-2-4-16(15)23-19(21)24-17/h3-8,10H,2,9,11H2,1H3,(H,22,23,24)/b14-3+,15-10+,16-4?.
What are the key properties of methyl 4-[[[(4aE,7E)-2,7-dichloro-6,9-dihydrocycloocta[d]pyrimidin-4-yl]amino]methyl]benzoate?
methyl 4-[[[(4aE,7E)-2,7-dichloro-6,9-dihydrocycloocta[d]pyrimidin-4-yl]amino]methyl]benzoate has a molecular weight of 390.27 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(4aE,7E)-2,7-dichloro-6,9-dihydrocycloocta[d]pyrimidin-4-yl]amino]methyl]benzoate is sourced from PubChem (CID 142260549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).