6-(1-benzofuran-5-yl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine

C22H21N3O2 — CID 127035529

IUPAC6-(1-benzofuran-5-yl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
SMILESCOc1cccc([C@H](C)Nc2cc(-c3ccc4occc4c3)nc(C)n2)c1
InChIInChI=1S/C22H21N3O2/c1-14(16-5-4-6-19(12-16)26-3)23-22-13-20(24-15(2)25-22)17-7-8-21-18(11-17)9-10-27-21/h4-14H,1-3H3,(H,23,24,25)/t14-/m0/s1
InChIKeyRCRDQTWQLNQYMF-AWEZNQCLSA-N
MW359.43 g/mol
LogP5.38
Rot. Bonds5

About 6-(1-benzofuran-5-yl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine

6-(1-benzofuran-5-yl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine (PubChem CID 127035529) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 6-(1-benzofuran-5-yl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1-benzofuran-5-yl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
PubChem CID127035529
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name6-(1-benzofuran-5-yl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
SMILESCOc1cccc([C@H](C)Nc2cc(-c3ccc4occc4c3)nc(C)n2)c1
InChIInChI=1S/C22H21N3O2/c1-14(16-5-4-6-19(12-16)26-3)23-22-13-20(24-15(2)25-22)17-7-8-21-18(11-17)9-10-27-21/h4-14H,1-3H3,(H,23,24,25)/t14-/m0/s1
InChIKeyRCRDQTWQLNQYMF-AWEZNQCLSA-N
XLogP5.38
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3-methoxyphenyl)-2-methyl-N-(1-phenylethyl)pyrimidin-4-amine
CID 175167535
6-(4-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
CID 78076645
N-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-pyridin-4-ylpyrimidin-4-amine
CID 123808204
N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine
CID 127037314
6-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
CID 70978418
N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 123252300
6-(3-methoxy-4-methylphenyl)-2-methyl-N-[1-[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethyl]pyrimidin-4-amine
CID 70977939
N-[1-[3-[2-(2,5-dimethylpyrazol-3-yl)ethoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 175181073
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-pyridin-3-ylethyl]pyrimidin-4-amine
CID 175860654
N-[(1S)-1-[3-(6-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 71464873
N-[1-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 123540314
N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 127024429

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzofuran-5-yl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1-benzofuran-5-yl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine (CID 127035529) is 6-(1-benzofuran-5-yl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(1-benzofuran-5-yl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1-benzofuran-5-yl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine is COc1cccc([C@H](C)Nc2cc(-c3ccc4occc4c3)nc(C)n2)c1.
What is the InChIKey of 6-(1-benzofuran-5-yl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is RCRDQTWQLNQYMF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-14(16-5-4-6-19(12-16)26-3)23-22-13-20(24-15(2)25-22)17-7-8-21-18(11-17)9-10-27-21/h4-14H,1-3H3,(H,23,24,25)/t14-/m0/s1.
What are the key properties of 6-(1-benzofuran-5-yl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine?
6-(1-benzofuran-5-yl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 359.43 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzofuran-5-yl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 127035529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).