benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate

C21H19ClN4O3 — CID 58826493

IUPACbenzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2ccccc2)cc1NC(=O)N(C)c1cc(Cl)ncn1
InChIInChI=1S/C21H19ClN4O3/c1-14-8-9-16(20(27)29-12-15-6-4-3-5-7-15)10-17(14)25-21(28)26(2)19-11-18(22)23-13-24-19/h3-11,13H,12H2,1-2H3,(H,25,28)
InChIKeyATVAUEZVMODNGK-UHFFFAOYSA-N
MW410.86 g/mol
LogP4.46
Rot. Bonds5

About benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate

benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate (PubChem CID 58826493) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namebenzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate
PubChem CID58826493
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC Namebenzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2ccccc2)cc1NC(=O)N(C)c1cc(Cl)ncn1
InChIInChI=1S/C21H19ClN4O3/c1-14-8-9-16(20(27)29-12-15-6-4-3-5-7-15)10-17(14)25-21(28)26(2)19-11-18(22)23-13-24-19/h3-11,13H,12H2,1-2H3,(H,25,28)
InChIKeyATVAUEZVMODNGK-UHFFFAOYSA-N
XLogP4.46
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate?
The IUPAC name of benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate (CID 58826493) is benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate.
What is the SMILES notation for benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate?
The canonical SMILES for benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate is Cc1ccc(C(=O)OCc2ccccc2)cc1NC(=O)N(C)c1cc(Cl)ncn1.
What is the InChIKey of benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate?
The InChIKey is ATVAUEZVMODNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c1-14-8-9-16(20(27)29-12-15-6-4-3-5-7-15)10-17(14)25-21(28)26(2)19-11-18(22)23-13-24-19/h3-11,13H,12H2,1-2H3,(H,25,28).
What are the key properties of benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate?
benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate has a molecular weight of 410.86 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate is sourced from PubChem (CID 58826493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).