3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]butan-1-ol

C13H22ClN3O — CID 83186603

IUPAC3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]butan-1-ol
SMILESCc1c(Cl)nc(C(C)(C)C)nc1NC(C)CCO
InChIInChI=1S/C13H22ClN3O/c1-8(6-7-18)15-11-9(2)10(14)16-12(17-11)13(3,4)5/h8,18H,6-7H2,1-5H3,(H,15,16,17)
InChIKeyDTPTVYVAJMPGIA-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.92
Rot. Bonds4

About 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]butan-1-ol

3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]butan-1-ol (PubChem CID 83186603) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]butan-1-ol.

Molecular Properties

Compound Name3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]butan-1-ol
PubChem CID83186603
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC Name3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]butan-1-ol
SMILESCc1c(Cl)nc(C(C)(C)C)nc1NC(C)CCO
InChIInChI=1S/C13H22ClN3O/c1-8(6-7-18)15-11-9(2)10(14)16-12(17-11)13(3,4)5/h8,18H,6-7H2,1-5H3,(H,15,16,17)
InChIKeyDTPTVYVAJMPGIA-UHFFFAOYSA-N
XLogP2.92
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]butan-1-ol?
The IUPAC name of 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]butan-1-ol (CID 83186603) is 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]butan-1-ol.
What is the SMILES notation for 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]butan-1-ol?
The canonical SMILES for 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]butan-1-ol is Cc1c(Cl)nc(C(C)(C)C)nc1NC(C)CCO.
What is the InChIKey of 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]butan-1-ol?
The InChIKey is DTPTVYVAJMPGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-8(6-7-18)15-11-9(2)10(14)16-12(17-11)13(3,4)5/h8,18H,6-7H2,1-5H3,(H,15,16,17).
What are the key properties of 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]butan-1-ol?
3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]butan-1-ol has a molecular weight of 271.79 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]butan-1-ol is sourced from PubChem (CID 83186603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).