4-[2-[2-(2-oxo-1,3-benzodioxol-5-yl)ethylamino]pyrimidin-4-yl]benzamide

C20H16N4O4 — CID 174426757

IUPAC4-[2-[2-(2-oxo-1,3-benzodioxol-5-yl)ethylamino]pyrimidin-4-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccnc(NCCc3ccc4oc(=O)oc4c3)n2)cc1
InChIInChI=1S/C20H16N4O4/c21-18(25)14-4-2-13(3-5-14)15-8-10-23-19(24-15)22-9-7-12-1-6-16-17(11-12)28-20(26)27-16/h1-6,8,10-11H,7,9H2,(H2,21,25)(H,22,23,24)
InChIKeyJBPFIWGPCIDCEC-UHFFFAOYSA-N
MW376.37 g/mol
LogP2.60
Rot. Bonds6

About 4-[2-[2-(2-oxo-1,3-benzodioxol-5-yl)ethylamino]pyrimidin-4-yl]benzamide

4-[2-[2-(2-oxo-1,3-benzodioxol-5-yl)ethylamino]pyrimidin-4-yl]benzamide (PubChem CID 174426757) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is 4-[2-[2-(2-oxo-1,3-benzodioxol-5-yl)ethylamino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name4-[2-[2-(2-oxo-1,3-benzodioxol-5-yl)ethylamino]pyrimidin-4-yl]benzamide
PubChem CID174426757
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Name4-[2-[2-(2-oxo-1,3-benzodioxol-5-yl)ethylamino]pyrimidin-4-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccnc(NCCc3ccc4oc(=O)oc4c3)n2)cc1
InChIInChI=1S/C20H16N4O4/c21-18(25)14-4-2-13(3-5-14)15-8-10-23-19(24-15)22-9-7-12-1-6-16-17(11-12)28-20(26)27-16/h1-6,8,10-11H,7,9H2,(H2,21,25)(H,22,23,24)
InChIKeyJBPFIWGPCIDCEC-UHFFFAOYSA-N
XLogP2.60
TPSA124.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]benzamide
CID 22142690
4-[2-[2-(pyridin-2-ylamino)ethylamino]pyrimidin-4-yl]benzamide;N'-pyridin-2-ylethane-1,2-diamine
CID 70205206
4-[2-[3-(3-bromophenoxy)propylamino]pyrimidin-4-yl]benzamide
CID 22143006
4-[2-[(2,6-dimethoxyphenyl)methylamino]pyrimidin-4-yl]benzamide
CID 22142652
2-oxo-1,3-benzodioxole-5-carboxamide
CID 21398782
4-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]benzoic acid
CID 174551670
4-[2-[3-[3-(trifluoromethyl)phenoxy]propylamino]pyrimidin-4-yl]benzamide
CID 22142551
4-[2-[3-[(5-nitro-2-pyridinyl)amino]propylamino]pyrimidin-4-yl]benzamide
CID 22142855
4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzamide
CID 69235477
4-[[4-(4-pyrrol-1-ylphenyl)pyrimidin-2-yl]amino]benzamide
CID 58599454
3-amino-N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]butanamide;hydrochloride
CID 66857509
4-[4-[2-(4-methoxyphenyl)ethylamino]pyrimidin-2-yl]benzamide
CID 117094557

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-oxo-1,3-benzodioxol-5-yl)ethylamino]pyrimidin-4-yl]benzamide?
The IUPAC name of 4-[2-[2-(2-oxo-1,3-benzodioxol-5-yl)ethylamino]pyrimidin-4-yl]benzamide (CID 174426757) is 4-[2-[2-(2-oxo-1,3-benzodioxol-5-yl)ethylamino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for 4-[2-[2-(2-oxo-1,3-benzodioxol-5-yl)ethylamino]pyrimidin-4-yl]benzamide?
The canonical SMILES for 4-[2-[2-(2-oxo-1,3-benzodioxol-5-yl)ethylamino]pyrimidin-4-yl]benzamide is NC(=O)c1ccc(-c2ccnc(NCCc3ccc4oc(=O)oc4c3)n2)cc1.
What is the InChIKey of 4-[2-[2-(2-oxo-1,3-benzodioxol-5-yl)ethylamino]pyrimidin-4-yl]benzamide?
The InChIKey is JBPFIWGPCIDCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4/c21-18(25)14-4-2-13(3-5-14)15-8-10-23-19(24-15)22-9-7-12-1-6-16-17(11-12)28-20(26)27-16/h1-6,8,10-11H,7,9H2,(H2,21,25)(H,22,23,24).
What are the key properties of 4-[2-[2-(2-oxo-1,3-benzodioxol-5-yl)ethylamino]pyrimidin-4-yl]benzamide?
4-[2-[2-(2-oxo-1,3-benzodioxol-5-yl)ethylamino]pyrimidin-4-yl]benzamide has a molecular weight of 376.37 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-oxo-1,3-benzodioxol-5-yl)ethylamino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 174426757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).