benzyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate

C23H20ClN5O2 — CID 166101828

IUPACbenzyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate
SMILESCn1nc(-c2cc(Cl)nc(N)n2)c(Cc2ccccc2)c1C(=O)OCc1ccccc1
InChIInChI=1S/C23H20ClN5O2/c1-29-21(22(30)31-14-16-10-6-3-7-11-16)17(12-15-8-4-2-5-9-15)20(28-29)18-13-19(24)27-23(25)26-18/h2-11,13H,12,14H2,1H3,(H2,25,26,27)
InChIKeyMONNPVFKNVVPBC-UHFFFAOYSA-N
MW433.90 g/mol
LogP4.06
Rot. Bonds6

About benzyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate

benzyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate (PubChem CID 166101828) has the molecular formula C23H20ClN5O2 and a molecular weight of 433.90 g/mol. Its IUPAC name is benzyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate
PubChem CID166101828
Molecular FormulaC23H20ClN5O2
Molecular Weight433.90 g/mol
Exact Mass433.13
IUPAC Namebenzyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate
SMILESCn1nc(-c2cc(Cl)nc(N)n2)c(Cc2ccccc2)c1C(=O)OCc1ccccc1
InChIInChI=1S/C23H20ClN5O2/c1-29-21(22(30)31-14-16-10-6-3-7-11-16)17(12-15-8-4-2-5-9-15)20(28-29)18-13-19(24)27-23(25)26-18/h2-11,13H,12,14H2,1H3,(H2,25,26,27)
InChIKeyMONNPVFKNVVPBC-UHFFFAOYSA-N
XLogP4.06
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of benzyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate (CID 166101828) is benzyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for benzyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for benzyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate is Cn1nc(-c2cc(Cl)nc(N)n2)c(Cc2ccccc2)c1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate?
The InChIKey is MONNPVFKNVVPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O2/c1-29-21(22(30)31-14-16-10-6-3-7-11-16)17(12-15-8-4-2-5-9-15)20(28-29)18-13-19(24)27-23(25)26-18/h2-11,13H,12,14H2,1H3,(H2,25,26,27).
What are the key properties of benzyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate?
benzyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate has a molecular weight of 433.90 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 166101828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).