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

C22H21N3O — CID 70976885

IUPAC2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2ccccc2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C22H21N3O/c1-14-13-26-21-10-9-18(11-19(14)21)20-12-22(25-16(3)24-20)23-15(2)17-7-5-4-6-8-17/h4-13,15H,1-3H3,(H,23,24,25)/t15-/m0/s1
InChIKeyHEGKJWFPQXQZPR-HNNXBMFYSA-N
MW343.43 g/mol
LogP5.68
Rot. Bonds4

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

2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine (PubChem CID 70976885) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine
PubChem CID70976885
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2ccccc2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C22H21N3O/c1-14-13-26-21-10-9-18(11-19(14)21)20-12-22(25-16(3)24-20)23-15(2)17-7-5-4-6-8-17/h4-13,15H,1-3H3,(H,23,24,25)/t15-/m0/s1
InChIKeyHEGKJWFPQXQZPR-HNNXBMFYSA-N
XLogP5.68
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.43
LogP ≤ 55.68
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
{2-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-ylmethyl}-pyrimidin-2-yl-amine
CID 11573592
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
Methyl 4-({4-[(2-furylmethyl)amino]-2-quinazolinyl}amino)benzoate
CID 11689305
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine (CID 70976885) is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2ccccc2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine?
The InChIKey is HEGKJWFPQXQZPR-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-14-13-26-21-10-9-18(11-19(14)21)20-12-22(25-16(3)24-20)23-15(2)17-7-5-4-6-8-17/h4-13,15H,1-3H3,(H,23,24,25)/t15-/m0/s1.
What are the key properties of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine?
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine has a molecular weight of 343.43 g/mol, XLogP of 5.68, 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-phenylethyl]pyrimidin-4-amine is sourced from PubChem (CID 70976885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).