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1-[4-(benzylamino)-5-(oxolan-2-yl)pyrimidin-2-yl]-2-methylindole-4-carboxamide

C25H25N5O2 — CID 118141286

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-(benzylamino)-5-(oxolan-2-yl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cccc2n1-c1ncc(C2CCCO2)c(NCc2ccccc2)n1
InChIInChI=1S/C25H25N5O2/c1-16-13-19-18(23(26)31)9-5-10-21(19)30(16)25-28-15-20(22-11-6-12-32-22)24(29-25)27-14-17-7-3-2-4-8-17/h2-5,7-10,13,15,22H,6,11-12,14H2,1H3,(H2,26,31)(H,27,28,29)
InChIKeyCXJGAHSNUQGPJE-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.29
Rot. Bonds6

About 1-[4-(benzylamino)-5-(oxolan-2-yl)pyrimidin-2-yl]-2-methylindole-4-carboxamide

1-[4-(benzylamino)-5-(oxolan-2-yl)pyrimidin-2-yl]-2-methylindole-4-carboxamide (PubChem CID 118141286) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-[4-(benzylamino)-5-(oxolan-2-yl)pyrimidin-2-yl]-2-methylindole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(benzylamino)-5-(oxolan-2-yl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
PubChem CID118141286
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name1-[4-(benzylamino)-5-(oxolan-2-yl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cccc2n1-c1ncc(C2CCCO2)c(NCc2ccccc2)n1
InChIInChI=1S/C25H25N5O2/c1-16-13-19-18(23(26)31)9-5-10-21(19)30(16)25-28-15-20(22-11-6-12-32-22)24(29-25)27-14-17-7-3-2-4-8-17/h2-5,7-10,13,15,22H,6,11-12,14H2,1H3,(H2,26,31)(H,27,28,29)
InChIKeyCXJGAHSNUQGPJE-UHFFFAOYSA-N
XLogP4.29
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-5-(oxolan-2-yl)pyrimidin-2-yl]-2-methylindole-4-carboxamide?
The IUPAC name of 1-[4-(benzylamino)-5-(oxolan-2-yl)pyrimidin-2-yl]-2-methylindole-4-carboxamide (CID 118141286) is 1-[4-(benzylamino)-5-(oxolan-2-yl)pyrimidin-2-yl]-2-methylindole-4-carboxamide.
What is the SMILES notation for 1-[4-(benzylamino)-5-(oxolan-2-yl)pyrimidin-2-yl]-2-methylindole-4-carboxamide?
The canonical SMILES for 1-[4-(benzylamino)-5-(oxolan-2-yl)pyrimidin-2-yl]-2-methylindole-4-carboxamide is Cc1cc2c(C(N)=O)cccc2n1-c1ncc(C2CCCO2)c(NCc2ccccc2)n1.
What is the InChIKey of 1-[4-(benzylamino)-5-(oxolan-2-yl)pyrimidin-2-yl]-2-methylindole-4-carboxamide?
The InChIKey is CXJGAHSNUQGPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-16-13-19-18(23(26)31)9-5-10-21(19)30(16)25-28-15-20(22-11-6-12-32-22)24(29-25)27-14-17-7-3-2-4-8-17/h2-5,7-10,13,15,22H,6,11-12,14H2,1H3,(H2,26,31)(H,27,28,29).
What are the key properties of 1-[4-(benzylamino)-5-(oxolan-2-yl)pyrimidin-2-yl]-2-methylindole-4-carboxamide?
1-[4-(benzylamino)-5-(oxolan-2-yl)pyrimidin-2-yl]-2-methylindole-4-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-5-(oxolan-2-yl)pyrimidin-2-yl]-2-methylindole-4-carboxamide is sourced from PubChem (CID 118141286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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