5-[4-amino-5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one

C20H22N8O2 — CID 175757944

IUPAC5-[4-amino-5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
SMILESCC1=CNC(Nc2ccc(N3CCN3C)nc2)=NC1(N)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C20H22N8O2/c1-12-10-23-18(24-14-4-6-17(22-11-14)28-8-7-27(28)2)26-20(12,21)13-3-5-16-15(9-13)25-19(29)30-16/h3-6,9-11H,7-8,21H2,1-2H3,(H,25,29)(H2,23,24,26)
InChIKeyMRTOGGRYADIBOU-UHFFFAOYSA-N
MW406.45 g/mol
LogP1.27
Rot. Bonds3

About 5-[4-amino-5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one

5-[4-amino-5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 175757944) has the molecular formula C20H22N8O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is 5-[4-amino-5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[4-amino-5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
PubChem CID175757944
Molecular FormulaC20H22N8O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name5-[4-amino-5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
SMILESCC1=CNC(Nc2ccc(N3CCN3C)nc2)=NC1(N)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C20H22N8O2/c1-12-10-23-18(24-14-4-6-17(22-11-14)28-8-7-27(28)2)26-20(12,21)13-3-5-16-15(9-13)25-19(29)30-16/h3-6,9-11H,7-8,21H2,1-2H3,(H,25,29)(H2,23,24,26)
InChIKeyMRTOGGRYADIBOU-UHFFFAOYSA-N
XLogP1.27
TPSA127.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[4-amino-5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one (CID 175757944) is 5-[4-amino-5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[4-amino-5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[4-amino-5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one is CC1=CNC(Nc2ccc(N3CCN3C)nc2)=NC1(N)c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[4-amino-5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is MRTOGGRYADIBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O2/c1-12-10-23-18(24-14-4-6-17(22-11-14)28-8-7-27(28)2)26-20(12,21)13-3-5-16-15(9-13)25-19(29)30-16/h3-6,9-11H,7-8,21H2,1-2H3,(H,25,29)(H2,23,24,26).
What are the key properties of 5-[4-amino-5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
5-[4-amino-5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 406.45 g/mol, XLogP of 1.27, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 175757944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).