6-[6-[2-(2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2-benzoxazol-3-one

C22H19N5O2 — CID 135333251

IUPAC6-[6-[2-(2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2-benzoxazol-3-one
SMILESCc1cc2ccccc2n1CCNc1cc(-c2ccc3c(=O)[nH]oc3c2)ncn1
InChIInChI=1S/C22H19N5O2/c1-14-10-16-4-2-3-5-19(16)27(14)9-8-23-21-12-18(24-13-25-21)15-6-7-17-20(11-15)29-26-22(17)28/h2-7,10-13H,8-9H2,1H3,(H,26,28)(H,23,24,25)
InChIKeyRWHCPHGONGAVOG-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.95
Rot. Bonds5

About 6-[6-[2-(2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2-benzoxazol-3-one

6-[6-[2-(2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2-benzoxazol-3-one (PubChem CID 135333251) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 6-[6-[2-(2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2-benzoxazol-3-one.

Molecular Properties

Compound Name6-[6-[2-(2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2-benzoxazol-3-one
PubChem CID135333251
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name6-[6-[2-(2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2-benzoxazol-3-one
SMILESCc1cc2ccccc2n1CCNc1cc(-c2ccc3c(=O)[nH]oc3c2)ncn1
InChIInChI=1S/C22H19N5O2/c1-14-10-16-4-2-3-5-19(16)27(14)9-8-23-21-12-18(24-13-25-21)15-6-7-17-20(11-15)29-26-22(17)28/h2-7,10-13H,8-9H2,1H3,(H,26,28)(H,23,24,25)
InChIKeyRWHCPHGONGAVOG-UHFFFAOYSA-N
XLogP3.95
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[2-(2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2-benzoxazol-3-one?
The IUPAC name of 6-[6-[2-(2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2-benzoxazol-3-one (CID 135333251) is 6-[6-[2-(2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2-benzoxazol-3-one.
What is the SMILES notation for 6-[6-[2-(2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2-benzoxazol-3-one?
The canonical SMILES for 6-[6-[2-(2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2-benzoxazol-3-one is Cc1cc2ccccc2n1CCNc1cc(-c2ccc3c(=O)[nH]oc3c2)ncn1.
What is the InChIKey of 6-[6-[2-(2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2-benzoxazol-3-one?
The InChIKey is RWHCPHGONGAVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-14-10-16-4-2-3-5-19(16)27(14)9-8-23-21-12-18(24-13-25-21)15-6-7-17-20(11-15)29-26-22(17)28/h2-7,10-13H,8-9H2,1H3,(H,26,28)(H,23,24,25).
What are the key properties of 6-[6-[2-(2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2-benzoxazol-3-one?
6-[6-[2-(2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2-benzoxazol-3-one has a molecular weight of 385.43 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[2-(2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2-benzoxazol-3-one is sourced from PubChem (CID 135333251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).