N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine;4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;methane

C32H44ClN11O3 — CID 159389475

About N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine;4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;methane

N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine;4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;methane (PubChem CID 159389475) has the molecular formula C32H44ClN11O3 and a molecular weight of 666.23 g/mol. Its IUPAC name is N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine;4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;methane.

Molecular Properties

• Compound Name: N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine;4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;methane
• PubChem CID: 159389475
• Molecular Formula: C32H44ClN11O3
• Molecular Weight: 666.23 g/mol
• Exact Mass: 665.33
• IUPAC Name: N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine;4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;methane
• SMILES: C.CC(C)(C)c1cc(Nc2ccnc(Cl)n2)n[nH]1.COc1cc(Nc2nccc(Nc3cc(C(C)(C)C)[nH]n3)n2)cc(OC)c1OC
• InChI: InChI=1S/C20H26N6O3.C11H14ClN5.CH4/c1-20(2,3)15-11-17(26-25-15)23-16-7-8-21-19(24-16)22-12-9-13(27-4)18(29-6)14(10-12)28-5;1-11(2,3)7-6-9(17-16-7)14-8-4-5-13-10(12)15-8;/h7-11H,1-6H3,(H3,21,22,23,24,25,26);4-6H,1-3H3,(H2,13,14,15,16,17);1H4
• InChIKey: LLXUMVUZTLIQSL-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 172.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.23
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine;4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;methane?

The IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine;4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;methane (CID 159389475) is N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine;4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;methane.

What is the SMILES notation for N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine;4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;methane?

The canonical SMILES for N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine;4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;methane is C.CC(C)(C)c1cc(Nc2ccnc(Cl)n2)n[nH]1.COc1cc(Nc2nccc(Nc3cc(C(C)(C)C)[nH]n3)n2)cc(OC)c1OC.

What is the InChIKey of N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine;4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;methane?

The InChIKey is LLXUMVUZTLIQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3.C11H14ClN5.CH4/c1-20(2,3)15-11-17(26-25-15)23-16-7-8-21-19(24-16)22-12-9-13(27-4)18(29-6)14(10-12)28-5;1-11(2,3)7-6-9(17-16-7)14-8-4-5-13-10(12)15-8;/h7-11H,1-6H3,(H3,21,22,23,24,25,26);4-6H,1-3H3,(H2,13,14,15,16,17);1H4.

What are the key properties of N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine;4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;methane?

N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine;4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;methane has a molecular weight of 666.23 g/mol, XLogP of 7.54, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine;4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;methane is sourced from PubChem (CID 159389475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).