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

C30H39N3O4 — CID 67608989

IUPACtert-butyl-[1-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]-2-hydroxyethyl]carbamic acid
SMILESCC(C)Oc1ccc(-c2ccnc(-c3ccc(C(CO)N(C(=O)O)C(C)(C)C)cc3)n2)cc1C(C)(C)C
InChIInChI=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)
InChIKeyBIGIDIIWBNGXFQ-UHFFFAOYSA-N
MW505.66 g/mol
LogP6.71
Rot. Bonds7

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 Nametert-butyl-[1-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]-2-hydroxyethyl]carbamic acid
PubChem CID67608989
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC Nametert-butyl-[1-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]-2-hydroxyethyl]carbamic acid
SMILESCC(C)Oc1ccc(-c2ccnc(-c3ccc(C(CO)N(C(=O)O)C(C)(C)C)cc3)n2)cc1C(C)(C)C
InChIInChI=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)
InChIKeyBIGIDIIWBNGXFQ-UHFFFAOYSA-N
XLogP6.71
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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).