2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-4-amine

C23H23N3O — CID 127024633

IUPAC2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-4-amine
SMILESCc1ccc([C@H](C)Nc2cc(-c3ccc4occ(C)c4c3)nc(C)n2)cc1
InChIInChI=1S/C23H23N3O/c1-14-5-7-18(8-6-14)16(3)24-23-12-21(25-17(4)26-23)19-9-10-22-20(11-19)15(2)13-27-22/h5-13,16H,1-4H3,(H,24,25,26)/t16-/m0/s1
InChIKeyNYDHGTKIQYHALK-INIZCTEOSA-N
MW357.46 g/mol
LogP5.99
Rot. Bonds4

About 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-4-amine

2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-4-amine (PubChem CID 127024633) has the molecular formula C23H23N3O and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-4-amine
PubChem CID127024633
Molecular FormulaC23H23N3O
Molecular Weight357.46 g/mol
Exact Mass357.18
IUPAC Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-4-amine
SMILESCc1ccc([C@H](C)Nc2cc(-c3ccc4occ(C)c4c3)nc(C)n2)cc1
InChIInChI=1S/C23H23N3O/c1-14-5-7-18(8-6-14)16(3)24-23-12-21(25-17(4)26-23)19-9-10-22-20(11-19)15(2)13-27-22/h5-13,16H,1-4H3,(H,24,25,26)/t16-/m0/s1
InChIKeyNYDHGTKIQYHALK-INIZCTEOSA-N
XLogP5.99
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.46
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Benzofuran-5-yl-2-(5-pyridin-2-yl-pyrimidin-2-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11431026
N-[6-amino-4-(1-benzofuran-5-yl)-2-pyridinyl]-2-(methylamino)acetamide
CID 155920138
(4-Benzyloxy-phenyl)-(6-furan-2-yl-quinazolin-4-yl)-amine
CID 22609796
6-(3-furanyl)-N-[(3-methylphenyl)methyl]-4-quinazolinamine
CID 3234345
N-[(2,4-dimethoxyphenyl)methyl]-6-(furan-3-yl)quinazolin-4-amine
CID 3234647
6-(furan-3-yl)-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
CID 3234739
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrimidin-4-amine
CID 11495368
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine
CID 11697378
6-(2,3-dihydro-1-benzofuran-5-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 11717787
3-(benzofuran-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905195
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzofuran-5-carboxamide
CID 46886478
7-(Furan-3-yl)-4-(4-methylpiperazin-1-yl)quinazolin-2-amine
CID 49841719

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-4-amine (CID 127024633) is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-4-amine is Cc1ccc([C@H](C)Nc2cc(-c3ccc4occ(C)c4c3)nc(C)n2)cc1.
What is the InChIKey of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-4-amine?
The InChIKey is NYDHGTKIQYHALK-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23N3O/c1-14-5-7-18(8-6-14)16(3)24-23-12-21(25-17(4)26-23)19-9-10-22-20(11-19)15(2)13-27-22/h5-13,16H,1-4H3,(H,24,25,26)/t16-/m0/s1.
What are the key properties of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-4-amine?
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-4-amine has a molecular weight of 357.46 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 127024633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).