2-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide

C20H20ClN7O2 — CID 118721850

IUPAC2-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN)c2)ncc1Cl
InChIInChI=1S/C20H20ClN7O2/c1-23-19(30)14-7-2-3-8-16(14)27-18-15(21)11-24-20(28-18)26-13-6-4-5-12(9-13)25-17(29)10-22/h2-9,11H,10,22H2,1H3,(H,23,30)(H,25,29)(H2,24,26,27,28)
InChIKeyHBJCTXQIDBQUKL-UHFFFAOYSA-N
MW425.88 g/mol
LogP2.87
Rot. Bonds7

About 2-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide

2-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 118721850) has the molecular formula C20H20ClN7O2 and a molecular weight of 425.88 g/mol. Its IUPAC name is 2-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID118721850
Molecular FormulaC20H20ClN7O2
Molecular Weight425.88 g/mol
Exact Mass425.14
IUPAC Name2-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN)c2)ncc1Cl
InChIInChI=1S/C20H20ClN7O2/c1-23-19(30)14-7-2-3-8-16(14)27-18-15(21)11-24-20(28-18)26-13-6-4-5-12(9-13)25-17(29)10-22/h2-9,11H,10,22H2,1H3,(H,23,30)(H,25,29)(H2,24,26,27,28)
InChIKeyHBJCTXQIDBQUKL-UHFFFAOYSA-N
XLogP2.87
TPSA134.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 52.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide (CID 118721850) is 2-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN)c2)ncc1Cl.
What is the InChIKey of 2-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is HBJCTXQIDBQUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O2/c1-23-19(30)14-7-2-3-8-16(14)27-18-15(21)11-24-20(28-18)26-13-6-4-5-12(9-13)25-17(29)10-22/h2-9,11H,10,22H2,1H3,(H,23,30)(H,25,29)(H2,24,26,27,28).
What are the key properties of 2-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 425.88 g/mol, XLogP of 2.87, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 118721850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).