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

C21H20ClN7O2 — CID 166101438

IUPAC(1-methylimidazol-2-yl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate
SMILESCn1ccnc1COC(=O)c1c(Cc2ccccc2)c(-c2cc(Cl)nc(N)n2)nn1C
InChIInChI=1S/C21H20ClN7O2/c1-28-9-8-24-17(28)12-31-20(30)19-14(10-13-6-4-3-5-7-13)18(27-29(19)2)15-11-16(22)26-21(23)25-15/h3-9,11H,10,12H2,1-2H3,(H2,23,25,26)
InChIKeyQNODAUPFYBVXDY-UHFFFAOYSA-N
MW437.89 g/mol
LogP2.79
Rot. Bonds6

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

(1-methylimidazol-2-yl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate (PubChem CID 166101438) has the molecular formula C21H20ClN7O2 and a molecular weight of 437.89 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate
PubChem CID166101438
Molecular FormulaC21H20ClN7O2
Molecular Weight437.89 g/mol
Exact Mass437.14
IUPAC Name(1-methylimidazol-2-yl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate
SMILESCn1ccnc1COC(=O)c1c(Cc2ccccc2)c(-c2cc(Cl)nc(N)n2)nn1C
InChIInChI=1S/C21H20ClN7O2/c1-28-9-8-24-17(28)12-31-20(30)19-14(10-13-6-4-3-5-7-13)18(27-29(19)2)15-11-16(22)26-21(23)25-15/h3-9,11H,10,12H2,1-2H3,(H2,23,25,26)
InChIKeyQNODAUPFYBVXDY-UHFFFAOYSA-N
XLogP2.79
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Methyl 2-[[3-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-1-methyl-pyrazol-4-yl]methyl]benzoate
CID 166101779
3-(2-Amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylic acid
CID 164626041
Methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate
CID 164627310
Methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoate
CID 166101497
methyl 6-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridazine-3-carboxylate
CID 15187688
Ethyl 5-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyrazolo[5,1-f][1,6]naphthyridine-2-carboxylate
CID 118708352
(4R)-5-(8-amino-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-4-(4-chlorophenyl)-1-cyclopropyl-3-(methoxymethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 91826391
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)-ethyl-1-(4-chlorophenyl)-5-(4-fluorophenyl)-1H-pyrazole-3-carboxylate (4m)
CID 122198669
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)-ethyl-1-(4-chlorophenyl)-5-(2-fluorophenyl)-1H-pyrazole-3-carboxylate (4u)
CID 122198677
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)-ethyl-1-(4-chlorophenyl)-5-(3-fluorophenyl)-1H-pyrazole-3-carboxylate (4y)
CID 122198681
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)-ethyl-1-(4-chlorophenyl)-5-(o-tolyl)-1H-pyrazole-3-carboxylate (4q)
CID 122198673
2-(Dimethylamino)ethyl 5-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-2-methyl-4-(phenylmethyl)pyrazole-3-carboxylate
CID 166101630

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of (1-methylimidazol-2-yl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate (CID 166101438) is (1-methylimidazol-2-yl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for (1-methylimidazol-2-yl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for (1-methylimidazol-2-yl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate is Cn1ccnc1COC(=O)c1c(Cc2ccccc2)c(-c2cc(Cl)nc(N)n2)nn1C.
What is the InChIKey of (1-methylimidazol-2-yl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate?
The InChIKey is QNODAUPFYBVXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O2/c1-28-9-8-24-17(28)12-31-20(30)19-14(10-13-6-4-3-5-7-13)18(27-29(19)2)15-11-16(22)26-21(23)25-15/h3-9,11H,10,12H2,1-2H3,(H2,23,25,26).
What are the key properties of (1-methylimidazol-2-yl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate?
(1-methylimidazol-2-yl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate has a molecular weight of 437.89 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 166101438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).