2-N-ethyl-5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine

C12H20FN5 — CID 80791243

IUPAC2-N-ethyl-5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCC2CCN(C)C2)n1
InChIInChI=1S/C12H20FN5/c1-3-14-12-16-7-10(13)11(17-12)15-6-9-4-5-18(2)8-9/h7,9H,3-6,8H2,1-2H3,(H2,14,15,16,17)
InChIKeyVQSZUXNGOJFXKP-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.41
Rot. Bonds5

About 2-N-ethyl-5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine

2-N-ethyl-5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 80791243) has the molecular formula C12H20FN5 and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-N-ethyl-5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-ethyl-5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine
PubChem CID80791243
Molecular FormulaC12H20FN5
Molecular Weight253.32 g/mol
Exact Mass253.17
IUPAC Name2-N-ethyl-5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCC2CCN(C)C2)n1
InChIInChI=1S/C12H20FN5/c1-3-14-12-16-7-10(13)11(17-12)15-6-9-4-5-18(2)8-9/h7,9H,3-6,8H2,1-2H3,(H2,14,15,16,17)
InChIKeyVQSZUXNGOJFXKP-UHFFFAOYSA-N
XLogP1.41
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-ethyl-5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine (CID 80791243) is 2-N-ethyl-5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-ethyl-5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-ethyl-5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine is CCNc1ncc(F)c(NCC2CCN(C)C2)n1.
What is the InChIKey of 2-N-ethyl-5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is VQSZUXNGOJFXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN5/c1-3-14-12-16-7-10(13)11(17-12)15-6-9-4-5-18(2)8-9/h7,9H,3-6,8H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 2-N-ethyl-5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine?
2-N-ethyl-5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 253.32 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 80791243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).