methyl 7-bromo-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C19H20BrN3O3 — CID 166337442

IUPACmethyl 7-bromo-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccc(Br)cc2CN1Cc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C19H20BrN3O3/c1-26-19(25)16-7-12-4-5-14(20)6-13(12)9-23(16)10-15-8-17(24)22-18(21-15)11-2-3-11/h4-6,8,11,16H,2-3,7,9-10H2,1H3,(H,21,22,24)
InChIKeyKTCYHWHOGPGJGW-UHFFFAOYSA-N
MW418.29 g/mol
LogP2.51
Rot. Bonds4

About methyl 7-bromo-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 7-bromo-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 166337442) has the molecular formula C19H20BrN3O3 and a molecular weight of 418.29 g/mol. Its IUPAC name is methyl 7-bromo-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID166337442
Molecular FormulaC19H20BrN3O3
Molecular Weight418.29 g/mol
Exact Mass417.07
IUPAC Namemethyl 7-bromo-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccc(Br)cc2CN1Cc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C19H20BrN3O3/c1-26-19(25)16-7-12-4-5-14(20)6-13(12)9-23(16)10-15-8-17(24)22-18(21-15)11-2-3-11/h4-6,8,11,16H,2-3,7,9-10H2,1H3,(H,21,22,24)
InChIKeyKTCYHWHOGPGJGW-UHFFFAOYSA-N
XLogP2.51
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 7-bromo-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 166337442) is methyl 7-bromo-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-bromo-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 7-bromo-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccc(Br)cc2CN1Cc1cc(=O)[nH]c(C2CC2)n1.
What is the InChIKey of methyl 7-bromo-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is KTCYHWHOGPGJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3/c1-26-19(25)16-7-12-4-5-14(20)6-13(12)9-23(16)10-15-8-17(24)22-18(21-15)11-2-3-11/h4-6,8,11,16H,2-3,7,9-10H2,1H3,(H,21,22,24).
What are the key properties of methyl 7-bromo-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 7-bromo-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 418.29 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 166337442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).