4-[2-[[2-amino-6-(3,4-dichloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide

C20H19Cl2N5O — CID 118559242

IUPAC4-[2-[[2-amino-6-(3,4-dichloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide
SMILESCc1c(-c2cc(NCCc3ccc(C(N)=O)cc3)nc(N)n2)ccc(Cl)c1Cl
InChIInChI=1S/C20H19Cl2N5O/c1-11-14(6-7-15(21)18(11)22)16-10-17(27-20(24)26-16)25-9-8-12-2-4-13(5-3-12)19(23)28/h2-7,10H,8-9H2,1H3,(H2,23,28)(H3,24,25,26,27)
InChIKeyCTLLVRYCGSQGKU-UHFFFAOYSA-N
MW416.31 g/mol
LogP4.09
Rot. Bonds6

About 4-[2-[[2-amino-6-(3,4-dichloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide

4-[2-[[2-amino-6-(3,4-dichloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide (PubChem CID 118559242) has the molecular formula C20H19Cl2N5O and a molecular weight of 416.31 g/mol. Its IUPAC name is 4-[2-[[2-amino-6-(3,4-dichloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-[2-[[2-amino-6-(3,4-dichloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide
PubChem CID118559242
Molecular FormulaC20H19Cl2N5O
Molecular Weight416.31 g/mol
Exact Mass415.10
IUPAC Name4-[2-[[2-amino-6-(3,4-dichloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide
SMILESCc1c(-c2cc(NCCc3ccc(C(N)=O)cc3)nc(N)n2)ccc(Cl)c1Cl
InChIInChI=1S/C20H19Cl2N5O/c1-11-14(6-7-15(21)18(11)22)16-10-17(27-20(24)26-16)25-9-8-12-2-4-13(5-3-12)19(23)28/h2-7,10H,8-9H2,1H3,(H2,23,28)(H3,24,25,26,27)
InChIKeyCTLLVRYCGSQGKU-UHFFFAOYSA-N
XLogP4.09
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-amino-6-(3,4-dichloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide?
The IUPAC name of 4-[2-[[2-amino-6-(3,4-dichloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide (CID 118559242) is 4-[2-[[2-amino-6-(3,4-dichloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide.
What is the SMILES notation for 4-[2-[[2-amino-6-(3,4-dichloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide?
The canonical SMILES for 4-[2-[[2-amino-6-(3,4-dichloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide is Cc1c(-c2cc(NCCc3ccc(C(N)=O)cc3)nc(N)n2)ccc(Cl)c1Cl.
What is the InChIKey of 4-[2-[[2-amino-6-(3,4-dichloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide?
The InChIKey is CTLLVRYCGSQGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O/c1-11-14(6-7-15(21)18(11)22)16-10-17(27-20(24)26-16)25-9-8-12-2-4-13(5-3-12)19(23)28/h2-7,10H,8-9H2,1H3,(H2,23,28)(H3,24,25,26,27).
What are the key properties of 4-[2-[[2-amino-6-(3,4-dichloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide?
4-[2-[[2-amino-6-(3,4-dichloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide has a molecular weight of 416.31 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-amino-6-(3,4-dichloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide is sourced from PubChem (CID 118559242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).