6-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine

C25H25N5O — CID 70978082

IUPAC6-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C25H25N5O/c1-16(18-5-4-6-19(11-18)22-14-26-30(3)15-22)27-25-13-23(28-17(2)29-25)20-7-8-24-21(12-20)9-10-31-24/h4-8,11-16H,9-10H2,1-3H3,(H,27,28,29)
InChIKeyZZWCDXPWHHUVLK-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.96
Rot. Bonds5

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

6-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 70978082) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is 6-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
PubChem CID70978082
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name6-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C25H25N5O/c1-16(18-5-4-6-19(11-18)22-14-26-30(3)15-22)27-25-13-23(28-17(2)29-25)20-7-8-24-21(12-20)9-10-31-24/h4-8,11-16H,9-10H2,1-3H3,(H,27,28,29)
InChIKeyZZWCDXPWHHUVLK-UHFFFAOYSA-N
XLogP4.96
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine (CID 70978082) is 6-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc3c(c2)CCO3)n1.
What is the InChIKey of 6-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is ZZWCDXPWHHUVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c1-16(18-5-4-6-19(11-18)22-14-26-30(3)15-22)27-25-13-23(28-17(2)29-25)20-7-8-24-21(12-20)9-10-31-24/h4-8,11-16H,9-10H2,1-3H3,(H,27,28,29).
What are the key properties of 6-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
6-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 411.51 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70978082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).