tert-butyl-[1-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]-2-hydroxyethyl]carbamic acid

C30H39N3O4 — CID 67608989

About tert-butyl-[1-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]-2-hydroxyethyl]carbamic acid

tert-butyl-[1-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]-2-hydroxyethyl]carbamic acid (PubChem CID 67608989) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is tert-butyl-[1-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]-2-hydroxyethyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[1-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]-2-hydroxyethyl]carbamic acid
• PubChem CID: 67608989
• Molecular Formula: C30H39N3O4
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.29
• IUPAC Name: tert-butyl-[1-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]-2-hydroxyethyl]carbamic acid
• SMILES: CC(C)Oc1ccc(-c2ccnc(-c3ccc(C(CO)N(C(=O)O)C(C)(C)C)cc3)n2)cc1C(C)(C)C
• InChI: InChI=1S/C30H39N3O4/c1-19(2)37-26-14-13-22(17-23(26)29(3,4)5)24-15-16-31-27(32-24)21-11-9-20(10-12-21)25(18-34)33(28(35)36)30(6,7)8/h9-17,19,25,34H,18H2,1-8H3,(H,35,36)
• InChIKey: BIGIDIIWBNGXFQ-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 95.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]-2-hydroxyethyl]carbamic acid?

The IUPAC name of tert-butyl-[1-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]-2-hydroxyethyl]carbamic acid (CID 67608989) is tert-butyl-[1-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]-2-hydroxyethyl]carbamic acid.

What is the SMILES notation for tert-butyl-[1-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]-2-hydroxyethyl]carbamic acid?

The canonical SMILES for tert-butyl-[1-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]-2-hydroxyethyl]carbamic acid is CC(C)Oc1ccc(-c2ccnc(-c3ccc(C(CO)N(C(=O)O)C(C)(C)C)cc3)n2)cc1C(C)(C)C.

What is the InChIKey of tert-butyl-[1-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]-2-hydroxyethyl]carbamic acid?

The InChIKey is BIGIDIIWBNGXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-19(2)37-26-14-13-22(17-23(26)29(3,4)5)24-15-16-31-27(32-24)21-11-9-20(10-12-21)25(18-34)33(28(35)36)30(6,7)8/h9-17,19,25,34H,18H2,1-8H3,(H,35,36).

What are the key properties of tert-butyl-[1-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]-2-hydroxyethyl]carbamic acid?

tert-butyl-[1-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]-2-hydroxyethyl]carbamic acid has a molecular weight of 505.66 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[1-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]-2-hydroxyethyl]carbamic acid is sourced from PubChem (CID 67608989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).