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

C21H20N4O — CID 175860654

IUPAC2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-pyridin-3-ylethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccnc2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C21H20N4O/c1-13-12-26-20-7-6-16(9-18(13)20)19-10-21(25-15(3)24-19)23-14(2)17-5-4-8-22-11-17/h4-12,14H,1-3H3,(H,23,24,25)/t14-/m0/s1
InChIKeyDDDCYQNCXQBIHF-AWEZNQCLSA-N
MW344.42 g/mol
LogP5.07
Rot. Bonds4

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

2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-pyridin-3-ylethyl]pyrimidin-4-amine (PubChem CID 175860654) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-pyridin-3-ylethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-pyridin-3-ylethyl]pyrimidin-4-amine
PubChem CID175860654
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-pyridin-3-ylethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccnc2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C21H20N4O/c1-13-12-26-20-7-6-16(9-18(13)20)19-10-21(25-15(3)24-19)23-14(2)17-5-4-8-22-11-17/h4-12,14H,1-3H3,(H,23,24,25)/t14-/m0/s1
InChIKeyDDDCYQNCXQBIHF-AWEZNQCLSA-N
XLogP5.07
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.42
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-pyridin-3-ylethyl]pyrimidin-4-amine with MolForge

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Related Compounds

4-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol
CID 146486416
N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 127024429
N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 127037327
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-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 123252300
ethyl 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate
CID 127024181
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-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]acetaldehyde
CID 146486584
6-(1-benzofuran-5-yl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
CID 127035529
6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(5-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 127024526
N-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-pyridin-4-ylpyrimidin-4-amine
CID 123808204

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-pyridin-3-ylethyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-pyridin-3-ylethyl]pyrimidin-4-amine (CID 175860654) is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-pyridin-3-ylethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-pyridin-3-ylethyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-pyridin-3-ylethyl]pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccnc2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-pyridin-3-ylethyl]pyrimidin-4-amine?
The InChIKey is DDDCYQNCXQBIHF-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20N4O/c1-13-12-26-20-7-6-16(9-18(13)20)19-10-21(25-15(3)24-19)23-14(2)17-5-4-8-22-11-17/h4-12,14H,1-3H3,(H,23,24,25)/t14-/m0/s1.
What are the key properties of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-pyridin-3-ylethyl]pyrimidin-4-amine?
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-pyridin-3-ylethyl]pyrimidin-4-amine has a molecular weight of 344.42 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-pyridin-3-ylethyl]pyrimidin-4-amine is sourced from PubChem (CID 175860654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).