benzyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate

C22H23N5O3 — CID 58826514

IUPACbenzyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate
SMILESCNc1cc(N(C)C(=O)Nc2cc(C(=O)OCc3ccccc3)ccc2C)ncn1
InChIInChI=1S/C22H23N5O3/c1-15-9-10-17(21(28)30-13-16-7-5-4-6-8-16)11-18(15)26-22(29)27(3)20-12-19(23-2)24-14-25-20/h4-12,14H,13H2,1-3H3,(H,26,29)(H,23,24,25)
InChIKeyCTLNCQTYRJBERZ-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.85
Rot. Bonds6

About benzyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate

benzyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate (PubChem CID 58826514) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is benzyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate.

Molecular Properties

Compound Namebenzyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate
PubChem CID58826514
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Namebenzyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate
SMILESCNc1cc(N(C)C(=O)Nc2cc(C(=O)OCc3ccccc3)ccc2C)ncn1
InChIInChI=1S/C22H23N5O3/c1-15-9-10-17(21(28)30-13-16-7-5-4-6-8-16)11-18(15)26-22(29)27(3)20-12-19(23-2)24-14-25-20/h4-12,14H,13H2,1-3H3,(H,26,29)(H,23,24,25)
InChIKeyCTLNCQTYRJBERZ-UHFFFAOYSA-N
XLogP3.85
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate?
The IUPAC name of benzyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate (CID 58826514) is benzyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate.
What is the SMILES notation for benzyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate?
The canonical SMILES for benzyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate is CNc1cc(N(C)C(=O)Nc2cc(C(=O)OCc3ccccc3)ccc2C)ncn1.
What is the InChIKey of benzyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate?
The InChIKey is CTLNCQTYRJBERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-15-9-10-17(21(28)30-13-16-7-5-4-6-8-16)11-18(15)26-22(29)27(3)20-12-19(23-2)24-14-25-20/h4-12,14H,13H2,1-3H3,(H,26,29)(H,23,24,25).
What are the key properties of benzyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate?
benzyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate has a molecular weight of 405.46 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate is sourced from PubChem (CID 58826514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).