5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)-2-N-propylpyrimidine-2,4-diamine

C14H23FN4O — CID 80846227

IUPAC5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(F)c(N(C)CC2CCOCC2)n1
InChIInChI=1S/C14H23FN4O/c1-3-6-16-14-17-9-12(15)13(18-14)19(2)10-11-4-7-20-8-5-11/h9,11H,3-8,10H2,1-2H3,(H,16,17,18)
InChIKeyGSZBZXKMDTWQCL-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.30
Rot. Bonds6

About 5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)-2-N-propylpyrimidine-2,4-diamine

5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)-2-N-propylpyrimidine-2,4-diamine (PubChem CID 80846227) has the molecular formula C14H23FN4O and a molecular weight of 282.36 g/mol. Its IUPAC name is 5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
PubChem CID80846227
Molecular FormulaC14H23FN4O
Molecular Weight282.36 g/mol
Exact Mass282.19
IUPAC Name5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(F)c(N(C)CC2CCOCC2)n1
InChIInChI=1S/C14H23FN4O/c1-3-6-16-14-17-9-12(15)13(18-14)19(2)10-11-4-7-20-8-5-11/h9,11H,3-8,10H2,1-2H3,(H,16,17,18)
InChIKeyGSZBZXKMDTWQCL-UHFFFAOYSA-N
XLogP2.30
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)-2-N-propylpyrimidine-2,4-diamine (CID 80846227) is 5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)-2-N-propylpyrimidine-2,4-diamine is CCCNc1ncc(F)c(N(C)CC2CCOCC2)n1.
What is the InChIKey of 5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is GSZBZXKMDTWQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN4O/c1-3-6-16-14-17-9-12(15)13(18-14)19(2)10-11-4-7-20-8-5-11/h9,11H,3-8,10H2,1-2H3,(H,16,17,18).
What are the key properties of 5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 282.36 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 80846227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).