4-amino-1-[1-[(3R,4R)-4,5-dihydroxyhexan-3-yl]oxyethyl]pyrimidin-2-one

C12H21N3O4 — CID 71212015

IUPAC4-amino-1-[1-[(3R,4R)-4,5-dihydroxyhexan-3-yl]oxyethyl]pyrimidin-2-one
SMILESCC[C@@H](OC(C)n1ccc(N)nc1=O)[C@H](O)C(C)O
InChIInChI=1S/C12H21N3O4/c1-4-9(11(17)7(2)16)19-8(3)15-6-5-10(13)14-12(15)18/h5-9,11,16-17H,4H2,1-3H3,(H2,13,14,18)/t7?,8?,9-,11-/m1/s1
InChIKeyKNTULSRYZXMJPZ-RSWAIMACSA-N
MW271.32 g/mol
LogP-0.12
Rot. Bonds6

About 4-amino-1-[1-[(3R,4R)-4,5-dihydroxyhexan-3-yl]oxyethyl]pyrimidin-2-one

4-amino-1-[1-[(3R,4R)-4,5-dihydroxyhexan-3-yl]oxyethyl]pyrimidin-2-one (PubChem CID 71212015) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-amino-1-[1-[(3R,4R)-4,5-dihydroxyhexan-3-yl]oxyethyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[1-[(3R,4R)-4,5-dihydroxyhexan-3-yl]oxyethyl]pyrimidin-2-one
PubChem CID71212015
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name4-amino-1-[1-[(3R,4R)-4,5-dihydroxyhexan-3-yl]oxyethyl]pyrimidin-2-one
SMILESCC[C@@H](OC(C)n1ccc(N)nc1=O)[C@H](O)C(C)O
InChIInChI=1S/C12H21N3O4/c1-4-9(11(17)7(2)16)19-8(3)15-6-5-10(13)14-12(15)18/h5-9,11,16-17H,4H2,1-3H3,(H2,13,14,18)/t7?,8?,9-,11-/m1/s1
InChIKeyKNTULSRYZXMJPZ-RSWAIMACSA-N
XLogP-0.12
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[1-[(3R,4R)-4,5-dihydroxyhexan-3-yl]oxyethyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[1-[(3R,4R)-4,5-dihydroxyhexan-3-yl]oxyethyl]pyrimidin-2-one (CID 71212015) is 4-amino-1-[1-[(3R,4R)-4,5-dihydroxyhexan-3-yl]oxyethyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[1-[(3R,4R)-4,5-dihydroxyhexan-3-yl]oxyethyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[1-[(3R,4R)-4,5-dihydroxyhexan-3-yl]oxyethyl]pyrimidin-2-one is CC[C@@H](OC(C)n1ccc(N)nc1=O)[C@H](O)C(C)O.
What is the InChIKey of 4-amino-1-[1-[(3R,4R)-4,5-dihydroxyhexan-3-yl]oxyethyl]pyrimidin-2-one?
The InChIKey is KNTULSRYZXMJPZ-RSWAIMACSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-4-9(11(17)7(2)16)19-8(3)15-6-5-10(13)14-12(15)18/h5-9,11,16-17H,4H2,1-3H3,(H2,13,14,18)/t7?,8?,9-,11-/m1/s1.
What are the key properties of 4-amino-1-[1-[(3R,4R)-4,5-dihydroxyhexan-3-yl]oxyethyl]pyrimidin-2-one?
4-amino-1-[1-[(3R,4R)-4,5-dihydroxyhexan-3-yl]oxyethyl]pyrimidin-2-one has a molecular weight of 271.32 g/mol, XLogP of -0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[1-[(3R,4R)-4,5-dihydroxyhexan-3-yl]oxyethyl]pyrimidin-2-one is sourced from PubChem (CID 71212015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).