2-tert-butyl-6-chloro-N-[(2-methyloxolan-2-yl)methyl]pyrimidin-4-amine

C14H22ClN3O — CID 80951749

IUPAC2-tert-butyl-6-chloro-N-[(2-methyloxolan-2-yl)methyl]pyrimidin-4-amine
SMILESCC1(CNc2cc(Cl)nc(C(C)(C)C)n2)CCCO1
InChIInChI=1S/C14H22ClN3O/c1-13(2,3)12-17-10(15)8-11(18-12)16-9-14(4)6-5-7-19-14/h8H,5-7,9H2,1-4H3,(H,16,17,18)
InChIKeyQCBSIAQJOKWEMF-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.41
Rot. Bonds3

About 2-tert-butyl-6-chloro-N-[(2-methyloxolan-2-yl)methyl]pyrimidin-4-amine

2-tert-butyl-6-chloro-N-[(2-methyloxolan-2-yl)methyl]pyrimidin-4-amine (PubChem CID 80951749) has the molecular formula C14H22ClN3O and a molecular weight of 283.80 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-N-[(2-methyloxolan-2-yl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-N-[(2-methyloxolan-2-yl)methyl]pyrimidin-4-amine
PubChem CID80951749
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC Name2-tert-butyl-6-chloro-N-[(2-methyloxolan-2-yl)methyl]pyrimidin-4-amine
SMILESCC1(CNc2cc(Cl)nc(C(C)(C)C)n2)CCCO1
InChIInChI=1S/C14H22ClN3O/c1-13(2,3)12-17-10(15)8-11(18-12)16-9-14(4)6-5-7-19-14/h8H,5-7,9H2,1-4H3,(H,16,17,18)
InChIKeyQCBSIAQJOKWEMF-UHFFFAOYSA-N
XLogP3.41
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-N-[(2-methyloxolan-2-yl)methyl]pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-chloro-N-[(2-methyloxolan-2-yl)methyl]pyrimidin-4-amine (CID 80951749) is 2-tert-butyl-6-chloro-N-[(2-methyloxolan-2-yl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-chloro-N-[(2-methyloxolan-2-yl)methyl]pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-chloro-N-[(2-methyloxolan-2-yl)methyl]pyrimidin-4-amine is CC1(CNc2cc(Cl)nc(C(C)(C)C)n2)CCCO1.
What is the InChIKey of 2-tert-butyl-6-chloro-N-[(2-methyloxolan-2-yl)methyl]pyrimidin-4-amine?
The InChIKey is QCBSIAQJOKWEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O/c1-13(2,3)12-17-10(15)8-11(18-12)16-9-14(4)6-5-7-19-14/h8H,5-7,9H2,1-4H3,(H,16,17,18).
What are the key properties of 2-tert-butyl-6-chloro-N-[(2-methyloxolan-2-yl)methyl]pyrimidin-4-amine?
2-tert-butyl-6-chloro-N-[(2-methyloxolan-2-yl)methyl]pyrimidin-4-amine has a molecular weight of 283.80 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-N-[(2-methyloxolan-2-yl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 80951749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).