4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine

C22H23FN4O2 — CID 112891558

IUPAC4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine
SMILESCOc1cc2c(cc1OC)CN(c1ccnc(NCc3ccc(F)cc3)n1)CC2
InChIInChI=1S/C22H23FN4O2/c1-28-19-11-16-8-10-27(14-17(16)12-20(19)29-2)21-7-9-24-22(26-21)25-13-15-3-5-18(23)6-4-15/h3-7,9,11-12H,8,10,13-14H2,1-2H3,(H,24,25,26)
InChIKeyHCJWNTVVMQUDKG-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.81
Rot. Bonds6

About 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine

4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine (PubChem CID 112891558) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine
PubChem CID112891558
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine
SMILESCOc1cc2c(cc1OC)CN(c1ccnc(NCc3ccc(F)cc3)n1)CC2
InChIInChI=1S/C22H23FN4O2/c1-28-19-11-16-8-10-27(14-17(16)12-20(19)29-2)21-7-9-24-22(26-21)25-13-15-3-5-18(23)6-4-15/h3-7,9,11-12H,8,10,13-14H2,1-2H3,(H,24,25,26)
InChIKeyHCJWNTVVMQUDKG-UHFFFAOYSA-N
XLogP3.81
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidin-2-amine
CID 112899597
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)pyrimidin-2-amine
CID 112899619
N-(3,4-difluorophenyl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine
CID 112899633
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-1,2,4-triazin-3-amine
CID 112948751
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-5-methyl-1,2-oxazol-3-amine
CID 112899634
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpyrimidin-2-amine
CID 112899186
6,7-dimethoxy-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 112884051
3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]benzonitrile
CID 112899630
4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 112892567
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-1,2,4-triazin-3-amine
CID 112949741
4-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888510
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 112860750

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine?
The IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine (CID 112891558) is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine?
The canonical SMILES for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine is COc1cc2c(cc1OC)CN(c1ccnc(NCc3ccc(F)cc3)n1)CC2.
What is the InChIKey of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine?
The InChIKey is HCJWNTVVMQUDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-28-19-11-16-8-10-27(14-17(16)12-20(19)29-2)21-7-9-24-22(26-21)25-13-15-3-5-18(23)6-4-15/h3-7,9,11-12H,8,10,13-14H2,1-2H3,(H,24,25,26).
What are the key properties of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine?
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine has a molecular weight of 394.45 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 112891558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).