N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

C27H32N4O2 — CID 123252300

IUPACN-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(OCCCN(C)C)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C27H32N4O2/c1-18-17-33-26-11-10-22(15-24(18)26)25-16-27(30-20(3)29-25)28-19(2)21-8-6-9-23(14-21)32-13-7-12-31(4)5/h6,8-11,14-17,19H,7,12-13H2,1-5H3,(H,28,29,30)
InChIKeyYISMIJHEPKVAGK-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.01
Rot. Bonds9

About N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 123252300) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
PubChem CID123252300
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC NameN-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(OCCCN(C)C)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C27H32N4O2/c1-18-17-33-26-11-10-22(15-24(18)26)25-16-27(30-20(3)29-25)28-19(2)21-8-6-9-23(14-21)32-13-7-12-31(4)5/h6,8-11,14-17,19H,7,12-13H2,1-5H3,(H,28,29,30)
InChIKeyYISMIJHEPKVAGK-UHFFFAOYSA-N
XLogP6.01
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 123252300) is N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(OCCCN(C)C)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The InChIKey is YISMIJHEPKVAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-18-17-33-26-11-10-22(15-24(18)26)25-16-27(30-20(3)29-25)28-19(2)21-8-6-9-23(14-21)32-13-7-12-31(4)5/h6,8-11,14-17,19H,7,12-13H2,1-5H3,(H,28,29,30).
What are the key properties of N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 444.58 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 123252300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).