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

C18H25N3O2 — CID 817987

IUPAC3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]aniline
SMILESCC(C)(C)Oc1ncc(-c2cccc(N)c2)c(OC(C)(C)C)n1
InChIInChI=1S/C18H25N3O2/c1-17(2,3)22-15-14(12-8-7-9-13(19)10-12)11-20-16(21-15)23-18(4,5)6/h7-11H,19H2,1-6H3
InChIKeyAITAJTCIGFBEBY-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.08
Rot. Bonds3

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

3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]aniline (PubChem CID 817987) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]aniline.

Molecular Properties

Compound Name3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]aniline
PubChem CID817987
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]aniline
SMILESCC(C)(C)Oc1ncc(-c2cccc(N)c2)c(OC(C)(C)C)n1
InChIInChI=1S/C18H25N3O2/c1-17(2,3)22-15-14(12-8-7-9-13(19)10-12)11-20-16(21-15)23-18(4,5)6/h7-11H,19H2,1-6H3
InChIKeyAITAJTCIGFBEBY-UHFFFAOYSA-N
XLogP4.08
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]aniline?
The IUPAC name of 3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]aniline (CID 817987) is 3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]aniline.
What is the SMILES notation for 3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]aniline?
The canonical SMILES for 3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]aniline is CC(C)(C)Oc1ncc(-c2cccc(N)c2)c(OC(C)(C)C)n1.
What is the InChIKey of 3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]aniline?
The InChIKey is AITAJTCIGFBEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-17(2,3)22-15-14(12-8-7-9-13(19)10-12)11-20-16(21-15)23-18(4,5)6/h7-11H,19H2,1-6H3.
What are the key properties of 3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]aniline?
3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]aniline has a molecular weight of 315.42 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]aniline is sourced from PubChem (CID 817987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).