4-N-(2-aminopyrimidin-5-yl)-1-N-(azetidin-3-yl)-1-N,4-N-dimethylbenzene-1,4-dicarboxamide

C17H20N6O2 — CID 162705853

IUPAC4-N-(2-aminopyrimidin-5-yl)-1-N-(azetidin-3-yl)-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
SMILESCN(C(=O)c1ccc(C(=O)N(C)C2CNC2)cc1)c1cnc(N)nc1
InChIInChI=1S/C17H20N6O2/c1-22(13-7-19-8-13)15(24)11-3-5-12(6-4-11)16(25)23(2)14-9-20-17(18)21-10-14/h3-6,9-10,13,19H,7-8H2,1-2H3,(H2,18,20,21)
InChIKeyAMRCXWNBXBWLCZ-UHFFFAOYSA-N
MW340.39 g/mol
LogP0.38
Rot. Bonds4

About 4-N-(2-aminopyrimidin-5-yl)-1-N-(azetidin-3-yl)-1-N,4-N-dimethylbenzene-1,4-dicarboxamide

4-N-(2-aminopyrimidin-5-yl)-1-N-(azetidin-3-yl)-1-N,4-N-dimethylbenzene-1,4-dicarboxamide (PubChem CID 162705853) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 4-N-(2-aminopyrimidin-5-yl)-1-N-(azetidin-3-yl)-1-N,4-N-dimethylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(2-aminopyrimidin-5-yl)-1-N-(azetidin-3-yl)-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
PubChem CID162705853
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name4-N-(2-aminopyrimidin-5-yl)-1-N-(azetidin-3-yl)-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
SMILESCN(C(=O)c1ccc(C(=O)N(C)C2CNC2)cc1)c1cnc(N)nc1
InChIInChI=1S/C17H20N6O2/c1-22(13-7-19-8-13)15(24)11-3-5-12(6-4-11)16(25)23(2)14-9-20-17(18)21-10-14/h3-6,9-10,13,19H,7-8H2,1-2H3,(H2,18,20,21)
InChIKeyAMRCXWNBXBWLCZ-UHFFFAOYSA-N
XLogP0.38
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-aminopyrimidin-5-yl)-1-N-(azetidin-3-yl)-1-N,4-N-dimethylbenzene-1,4-dicarboxamide?
The IUPAC name of 4-N-(2-aminopyrimidin-5-yl)-1-N-(azetidin-3-yl)-1-N,4-N-dimethylbenzene-1,4-dicarboxamide (CID 162705853) is 4-N-(2-aminopyrimidin-5-yl)-1-N-(azetidin-3-yl)-1-N,4-N-dimethylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-(2-aminopyrimidin-5-yl)-1-N-(azetidin-3-yl)-1-N,4-N-dimethylbenzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-(2-aminopyrimidin-5-yl)-1-N-(azetidin-3-yl)-1-N,4-N-dimethylbenzene-1,4-dicarboxamide is CN(C(=O)c1ccc(C(=O)N(C)C2CNC2)cc1)c1cnc(N)nc1.
What is the InChIKey of 4-N-(2-aminopyrimidin-5-yl)-1-N-(azetidin-3-yl)-1-N,4-N-dimethylbenzene-1,4-dicarboxamide?
The InChIKey is AMRCXWNBXBWLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-22(13-7-19-8-13)15(24)11-3-5-12(6-4-11)16(25)23(2)14-9-20-17(18)21-10-14/h3-6,9-10,13,19H,7-8H2,1-2H3,(H2,18,20,21).
What are the key properties of 4-N-(2-aminopyrimidin-5-yl)-1-N-(azetidin-3-yl)-1-N,4-N-dimethylbenzene-1,4-dicarboxamide?
4-N-(2-aminopyrimidin-5-yl)-1-N-(azetidin-3-yl)-1-N,4-N-dimethylbenzene-1,4-dicarboxamide has a molecular weight of 340.39 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-aminopyrimidin-5-yl)-1-N-(azetidin-3-yl)-1-N,4-N-dimethylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 162705853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).