tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-methylpyrazol-4-amine

C42H53ClN12O4 — CID 159234236

About tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-methylpyrazol-4-amine

tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-methylpyrazol-4-amine (PubChem CID 159234236) has the molecular formula C42H53ClN12O4 and a molecular weight of 825.42 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-methylpyrazol-4-amine.

Molecular Properties

• Compound Name: tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-methylpyrazol-4-amine
• PubChem CID: 159234236
• Molecular Formula: C42H53ClN12O4
• Molecular Weight: 825.42 g/mol
• Exact Mass: 824.40
• IUPAC Name: tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-methylpyrazol-4-amine
• SMILES: Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)OC(C)(C)C.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)OC(C)(C)C.Cn1cc(N)cn1
• InChI: InChI=1S/C21H26N6O2.C17H20ClN3O2.C4H7N3/c1-14-10-15(6-7-16(14)11-23-20(28)29-21(2,3)4)18-8-9-22-19(26-18)25-17-12-24-27(5)13-17;1-11-9-12(14-7-8-19-15(18)21-14)5-6-13(11)10-20-16(22)23-17(2,3)4;1-7-3-4(5)2-6-7/h6-10,12-13H,11H2,1-5H3,(H,23,28)(H,22,25,26);5-9H,10H2,1-4H3,(H,20,22);2-3H,5H2,1H3
• InChIKey: KTGSVRLRAASFOU-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 201.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.42
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-methylpyrazol-4-amine?

The IUPAC name of tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-methylpyrazol-4-amine (CID 159234236) is tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-methylpyrazol-4-amine.

What is the SMILES notation for tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-methylpyrazol-4-amine?

The canonical SMILES for tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-methylpyrazol-4-amine is Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)OC(C)(C)C.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)OC(C)(C)C.Cn1cc(N)cn1.

What is the InChIKey of tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-methylpyrazol-4-amine?

The InChIKey is KTGSVRLRAASFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2.C17H20ClN3O2.C4H7N3/c1-14-10-15(6-7-16(14)11-23-20(28)29-21(2,3)4)18-8-9-22-19(26-18)25-17-12-24-27(5)13-17;1-11-9-12(14-7-8-19-15(18)21-14)5-6-13(11)10-20-16(22)23-17(2,3)4;1-7-3-4(5)2-6-7/h6-10,12-13H,11H2,1-5H3,(H,23,28)(H,22,25,26);5-9H,10H2,1-4H3,(H,20,22);2-3H,5H2,1H3.

What are the key properties of tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-methylpyrazol-4-amine?

tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-methylpyrazol-4-amine has a molecular weight of 825.42 g/mol, XLogP of 8.09, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-methylpyrazol-4-amine is sourced from PubChem (CID 159234236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).