5-[3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]phenyl]-2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidine

C30H42N4O4 — CID 10602107

IUPAC5-[3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]phenyl]-2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidine
SMILESCC(C)(C)Oc1ncc(-c2cccc(-c3cnc(OC(C)(C)C)nc3OC(C)(C)C)c2)c(OC(C)(C)C)n1
InChIInChI=1S/C30H42N4O4/c1-27(2,3)35-23-21(17-31-25(33-23)37-29(7,8)9)19-14-13-15-20(16-19)22-18-32-26(38-30(10,11)12)34-24(22)36-28(4,5)6/h13-18H,1-12H3
InChIKeyMCZATVZNKAZAKS-UHFFFAOYSA-N
MW522.69 g/mol
LogP7.31
Rot. Bonds6

About 5-[3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]phenyl]-2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidine

5-[3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]phenyl]-2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidine (PubChem CID 10602107) has the molecular formula C30H42N4O4 and a molecular weight of 522.69 g/mol. Its IUPAC name is 5-[3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]phenyl]-2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidine.

Molecular Properties

Compound Name5-[3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]phenyl]-2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidine
PubChem CID10602107
Molecular FormulaC30H42N4O4
Molecular Weight522.69 g/mol
Exact Mass522.32
IUPAC Name5-[3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]phenyl]-2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidine
SMILESCC(C)(C)Oc1ncc(-c2cccc(-c3cnc(OC(C)(C)C)nc3OC(C)(C)C)c2)c(OC(C)(C)C)n1
InChIInChI=1S/C30H42N4O4/c1-27(2,3)35-23-21(17-31-25(33-23)37-29(7,8)9)19-14-13-15-20(16-19)22-18-32-26(38-30(10,11)12)34-24(22)36-28(4,5)6/h13-18H,1-12H3
InChIKeyMCZATVZNKAZAKS-UHFFFAOYSA-N
XLogP7.31
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(3-bromophenyl)-2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidine
CID 10452296
3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]aniline
CID 817987
5-(4-methoxyphenyl)-2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidine
CID 901695
5-(6-bromo-2-pyridinyl)-2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidine
CID 1024080
2,4-dimethoxy-5-(3-methoxyphenyl)pyrimidine
CID 76538776
5-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]-2,3-dihydroinden-1-one
CID 66700144
N-[4-[(E)-2-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
CID 66833874
5-methyl-2-[(2-methylpropan-2-yl)oxy]pyrimidine
CID 146435521
2,4-dimethyl-5-[3-(trifluoromethoxy)phenyl]pyrimidine
CID 119023762
2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidine
CID 901709
2,4-dimethoxy-5-(4-methylphenyl)pyrimidine
CID 90464410
1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]-5-(trifluoromethyl)benzimidazole
CID 24768653

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]phenyl]-2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidine?
The IUPAC name of 5-[3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]phenyl]-2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidine (CID 10602107) is 5-[3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]phenyl]-2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidine.
What is the SMILES notation for 5-[3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]phenyl]-2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidine?
The canonical SMILES for 5-[3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]phenyl]-2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidine is CC(C)(C)Oc1ncc(-c2cccc(-c3cnc(OC(C)(C)C)nc3OC(C)(C)C)c2)c(OC(C)(C)C)n1.
What is the InChIKey of 5-[3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]phenyl]-2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidine?
The InChIKey is MCZATVZNKAZAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O4/c1-27(2,3)35-23-21(17-31-25(33-23)37-29(7,8)9)19-14-13-15-20(16-19)22-18-32-26(38-30(10,11)12)34-24(22)36-28(4,5)6/h13-18H,1-12H3.
What are the key properties of 5-[3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]phenyl]-2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidine?
5-[3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]phenyl]-2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidine has a molecular weight of 522.69 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]phenyl]-2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidine is sourced from PubChem (CID 10602107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).