6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidine-4,5-diamine

C13H21F2N5O — CID 123913275

IUPAC6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidine-4,5-diamine
SMILESCC(C)(C)COc1nc(N)c(N)c(N2CCC(F)(F)C2)n1
InChIInChI=1S/C13H21F2N5O/c1-12(2,3)7-21-11-18-9(17)8(16)10(19-11)20-5-4-13(14,15)6-20/h4-7,16H2,1-3H3,(H2,17,18,19)
InChIKeyYJMYRQQVLQQBQN-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.91
Rot. Bonds3

About 6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidine-4,5-diamine

6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidine-4,5-diamine (PubChem CID 123913275) has the molecular formula C13H21F2N5O and a molecular weight of 301.34 g/mol. Its IUPAC name is 6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidine-4,5-diamine
PubChem CID123913275
Molecular FormulaC13H21F2N5O
Molecular Weight301.34 g/mol
Exact Mass301.17
IUPAC Name6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidine-4,5-diamine
SMILESCC(C)(C)COc1nc(N)c(N)c(N2CCC(F)(F)C2)n1
InChIInChI=1S/C13H21F2N5O/c1-12(2,3)7-21-11-18-9(17)8(16)10(19-11)20-5-4-13(14,15)6-20/h4-7,16H2,1-3H3,(H2,17,18,19)
InChIKeyYJMYRQQVLQQBQN-UHFFFAOYSA-N
XLogP1.91
TPSA90.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidine-4,5-diamine?
The IUPAC name of 6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidine-4,5-diamine (CID 123913275) is 6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidine-4,5-diamine is CC(C)(C)COc1nc(N)c(N)c(N2CCC(F)(F)C2)n1.
What is the InChIKey of 6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidine-4,5-diamine?
The InChIKey is YJMYRQQVLQQBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N5O/c1-12(2,3)7-21-11-18-9(17)8(16)10(19-11)20-5-4-13(14,15)6-20/h4-7,16H2,1-3H3,(H2,17,18,19).
What are the key properties of 6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidine-4,5-diamine?
6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidine-4,5-diamine has a molecular weight of 301.34 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidine-4,5-diamine is sourced from PubChem (CID 123913275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).