N-(3-methylbutyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine

C21H21N3O — CID 3769904

IUPACN-(3-methylbutyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESCC(C)CCNc1nc(-c2ccccc2)nc2c1oc1ccccc12
InChIInChI=1S/C21H21N3O/c1-14(2)12-13-22-21-19-18(16-10-6-7-11-17(16)25-19)23-20(24-21)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,22,23,24)
InChIKeyDKLNMMBRIIIQJF-UHFFFAOYSA-N
MW331.42 g/mol
LogP5.50
Rot. Bonds5

About N-(3-methylbutyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine

N-(3-methylbutyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine (PubChem CID 3769904) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
PubChem CID3769904
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC NameN-(3-methylbutyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESCC(C)CCNc1nc(-c2ccccc2)nc2c1oc1ccccc12
InChIInChI=1S/C21H21N3O/c1-14(2)12-13-22-21-19-18(16-10-6-7-11-17(16)25-19)23-20(24-21)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,22,23,24)
InChIKeyDKLNMMBRIIIQJF-UHFFFAOYSA-N
XLogP5.50
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]ethanol
CID 2024503
(2R)-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoate
CID 7177417
N-(3-imidazol-1-ylpropyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 4025230
(2R,3S)-3-methyl-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]pentanoic acid
CID 2068766
4-phenyl-2-[4-[4-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489670
2-phenyl-4-[4-[4-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489508
2-phenyl-4-[4-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489550
2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 122628602
2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]ethanol
CID 3604273
2-(4-chlorophenyl)-N-(4-methylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 2005489
N-ethyl-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride
CID 6603427
2-(4-phenylphenyl)-4-[3-[3-[3-[3-[2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489746

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(3-methylbutyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine (CID 3769904) is N-(3-methylbutyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-methylbutyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-methylbutyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine is CC(C)CCNc1nc(-c2ccccc2)nc2c1oc1ccccc12.
What is the InChIKey of N-(3-methylbutyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The InChIKey is DKLNMMBRIIIQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-14(2)12-13-22-21-19-18(16-10-6-7-11-17(16)25-19)23-20(24-21)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,22,23,24).
What are the key properties of N-(3-methylbutyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine?
N-(3-methylbutyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine has a molecular weight of 331.42 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 3769904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).