(6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one

C18H25FN4O2 — CID 56654433

IUPAC(6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(NC3CCOC3)ccc2F)N=C1N
InChIInChI=1S/C18H25FN4O2/c1-17(2)15(24)23(4)16(20)22-18(17,3)13-9-11(5-6-14(13)19)21-12-7-8-25-10-12/h5-6,9,12,21H,7-8,10H2,1-4H3,(H2,20,22)/t12?,18-/m1/s1
InChIKeyYHIKCCQCFIKGNC-VMHBGOFLSA-N
MW348.42 g/mol
LogP2.05
Rot. Bonds3

About (6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one

(6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one (PubChem CID 56654433) has the molecular formula C18H25FN4O2 and a molecular weight of 348.42 g/mol. Its IUPAC name is (6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
PubChem CID56654433
Molecular FormulaC18H25FN4O2
Molecular Weight348.42 g/mol
Exact Mass348.20
IUPAC Name(6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(NC3CCOC3)ccc2F)N=C1N
InChIInChI=1S/C18H25FN4O2/c1-17(2)15(24)23(4)16(20)22-18(17,3)13-9-11(5-6-14(13)19)21-12-7-8-25-10-12/h5-6,9,12,21H,7-8,10H2,1-4H3,(H2,20,22)/t12?,18-/m1/s1
InChIKeyYHIKCCQCFIKGNC-VMHBGOFLSA-N
XLogP2.05
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one (CID 56654433) is (6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one is CN1C(=O)C(C)(C)[C@@](C)(c2cc(NC3CCOC3)ccc2F)N=C1N.
What is the InChIKey of (6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The InChIKey is YHIKCCQCFIKGNC-VMHBGOFLSA-N. The full InChI is InChI=1S/C18H25FN4O2/c1-17(2)15(24)23(4)16(20)22-18(17,3)13-9-11(5-6-14(13)19)21-12-7-8-25-10-12/h5-6,9,12,21H,7-8,10H2,1-4H3,(H2,20,22)/t12?,18-/m1/s1.
What are the key properties of (6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
(6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one has a molecular weight of 348.42 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one is sourced from PubChem (CID 56654433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).