2-methyl-N-[3-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride

C18H13ClF3N3O — CID 44660926

IUPAC2-methyl-N-[3-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride
SMILESCc1nc(Nc2cccc(C(F)(F)F)c2)c2oc3ccccc3c2n1.Cl
InChIInChI=1S/C18H12F3N3O.ClH/c1-10-22-15-13-7-2-3-8-14(13)25-16(15)17(23-10)24-12-6-4-5-11(9-12)18(19,20)21;/h2-9H,1H3,(H,22,23,24);1H
InChIKeyLFRRQHRRTCLNNJ-UHFFFAOYSA-N
MW379.77 g/mol
LogP5.87
Rot. Bonds2

About 2-methyl-N-[3-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride

2-methyl-N-[3-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride (PubChem CID 44660926) has the molecular formula C18H13ClF3N3O and a molecular weight of 379.77 g/mol. Its IUPAC name is 2-methyl-N-[3-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name2-methyl-N-[3-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride
PubChem CID44660926
Molecular FormulaC18H13ClF3N3O
Molecular Weight379.77 g/mol
Exact Mass379.07
IUPAC Name2-methyl-N-[3-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride
SMILESCc1nc(Nc2cccc(C(F)(F)F)c2)c2oc3ccccc3c2n1.Cl
InChIInChI=1S/C18H12F3N3O.ClH/c1-10-22-15-13-7-2-3-8-14(13)25-16(15)17(23-10)24-12-6-4-5-11(9-12)18(19,20)21;/h2-9H,1H3,(H,22,23,24);1H
InChIKeyLFRRQHRRTCLNNJ-UHFFFAOYSA-N
XLogP5.87
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.77
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dichlorophenyl)-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 1394504
6-N,2,5-trimethyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 80736431
N-ethyl-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride
CID 6603427
N-butan-2-yl-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 3980878
2-methyl-N-[(1S)-1-phenylethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 6546765
N-[(2R)-butan-2-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 6546749
N-[3-(trifluoromethyl)phenyl]acridin-9-amine;hydrochloride
CID 2790704
2-methyl-6-N-(3-methylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112877048
2-propan-2-yl-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 110434800
N-[3-(trifluoromethyl)phenyl]acridin-9-amine
CID 2790705
6-methyl-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
CID 5053700
6-methyl-2-N-[3-(trifluoromethyl)phenyl]pyridine-2,3-diamine
CID 79021968

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of 2-methyl-N-[3-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride (CID 44660926) is 2-methyl-N-[3-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 2-methyl-N-[3-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 2-methyl-N-[3-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride is Cc1nc(Nc2cccc(C(F)(F)F)c2)c2oc3ccccc3c2n1.Cl.
What is the InChIKey of 2-methyl-N-[3-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is LFRRQHRRTCLNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O.ClH/c1-10-22-15-13-7-2-3-8-14(13)25-16(15)17(23-10)24-12-6-4-5-11(9-12)18(19,20)21;/h2-9H,1H3,(H,22,23,24);1H.
What are the key properties of 2-methyl-N-[3-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride?
2-methyl-N-[3-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 379.77 g/mol, XLogP of 5.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 44660926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).