(5-pyrimidin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride

C14H16ClN3O — CID 137460198

IUPAC(5-pyrimidin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride
SMILESCl.NCC1OCCc2c(-c3ccncn3)cccc21
InChIInChI=1S/C14H15N3O.ClH/c15-8-14-12-3-1-2-11(10(12)5-7-18-14)13-4-6-16-9-17-13;/h1-4,6,9,14H,5,7-8,15H2;1H
InChIKeyWKVDGPPBUPLOIP-UHFFFAOYSA-N
MW277.75 g/mol
LogP2.14
Rot. Bonds2

About (5-pyrimidin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride

(5-pyrimidin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride (PubChem CID 137460198) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is (5-pyrimidin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(5-pyrimidin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride
PubChem CID137460198
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name(5-pyrimidin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride
SMILESCl.NCC1OCCc2c(-c3ccncn3)cccc21
InChIInChI=1S/C14H15N3O.ClH/c15-8-14-12-3-1-2-11(10(12)5-7-18-14)13-4-6-16-9-17-13;/h1-4,6,9,14H,5,7-8,15H2;1H
InChIKeyWKVDGPPBUPLOIP-UHFFFAOYSA-N
XLogP2.14
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-5-pyrimidin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460553
[(1R)-5-pyridin-2-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460177
[(1S)-5-(1,3-oxazol-4-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460421
(6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine;hydrochloride
CID 137460486
[(1S)-5-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460683
[5-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460302
[5-(1H-imidazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460361
[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460707
N-methyl-1-[(1S)-4-pyrimidin-4-yl-1,3-dihydro-2-benzofuran-1-yl]methanamine
CID 137460813
[(1S)-5-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460323
[(4R)-8-pyrimidin-4-yl-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 165409286
N-methyl-1-[(1R)-5-pyridin-2-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460678

Frequently Asked Questions

What is the IUPAC name of (5-pyrimidin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride?
The IUPAC name of (5-pyrimidin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride (CID 137460198) is (5-pyrimidin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride.
What is the SMILES notation for (5-pyrimidin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride?
The canonical SMILES for (5-pyrimidin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride is Cl.NCC1OCCc2c(-c3ccncn3)cccc21.
What is the InChIKey of (5-pyrimidin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride?
The InChIKey is WKVDGPPBUPLOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O.ClH/c15-8-14-12-3-1-2-11(10(12)5-7-18-14)13-4-6-16-9-17-13;/h1-4,6,9,14H,5,7-8,15H2;1H.
What are the key properties of (5-pyrimidin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride?
(5-pyrimidin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride has a molecular weight of 277.75 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-pyrimidin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride is sourced from PubChem (CID 137460198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).