(6S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-propyl-1,4-diazepan-6-ol

C13H22FN5O — CID 99974120

IUPAC(6S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-propyl-1,4-diazepan-6-ol
SMILESCCCN1CCN(c2ncc(F)c(NC)n2)C[C@@H](O)C1
InChIInChI=1S/C13H22FN5O/c1-3-4-18-5-6-19(9-10(20)8-18)13-16-7-11(14)12(15-2)17-13/h7,10,20H,3-6,8-9H2,1-2H3,(H,15,16,17)/t10-/m0/s1
InChIKeyOAZZJLVXADDKNZ-JTQLQIEISA-N
MW283.35 g/mol
LogP0.55
Rot. Bonds4

About (6S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-propyl-1,4-diazepan-6-ol

(6S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-propyl-1,4-diazepan-6-ol (PubChem CID 99974120) has the molecular formula C13H22FN5O and a molecular weight of 283.35 g/mol. Its IUPAC name is (6S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-propyl-1,4-diazepan-6-ol.

Molecular Properties

Compound Name(6S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-propyl-1,4-diazepan-6-ol
PubChem CID99974120
Molecular FormulaC13H22FN5O
Molecular Weight283.35 g/mol
Exact Mass283.18
IUPAC Name(6S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-propyl-1,4-diazepan-6-ol
SMILESCCCN1CCN(c2ncc(F)c(NC)n2)C[C@@H](O)C1
InChIInChI=1S/C13H22FN5O/c1-3-4-18-5-6-19(9-10(20)8-18)13-16-7-11(14)12(15-2)17-13/h7,10,20H,3-6,8-9H2,1-2H3,(H,15,16,17)/t10-/m0/s1
InChIKeyOAZZJLVXADDKNZ-JTQLQIEISA-N
XLogP0.55
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-propyl-1,4-diazepan-6-ol?
The IUPAC name of (6S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-propyl-1,4-diazepan-6-ol (CID 99974120) is (6S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-propyl-1,4-diazepan-6-ol.
What is the SMILES notation for (6S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-propyl-1,4-diazepan-6-ol?
The canonical SMILES for (6S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-propyl-1,4-diazepan-6-ol is CCCN1CCN(c2ncc(F)c(NC)n2)C[C@@H](O)C1.
What is the InChIKey of (6S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-propyl-1,4-diazepan-6-ol?
The InChIKey is OAZZJLVXADDKNZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22FN5O/c1-3-4-18-5-6-19(9-10(20)8-18)13-16-7-11(14)12(15-2)17-13/h7,10,20H,3-6,8-9H2,1-2H3,(H,15,16,17)/t10-/m0/s1.
What are the key properties of (6S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-propyl-1,4-diazepan-6-ol?
(6S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-propyl-1,4-diazepan-6-ol has a molecular weight of 283.35 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-propyl-1,4-diazepan-6-ol is sourced from PubChem (CID 99974120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).