5-amino-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one

C10H18N4O2 — CID 114586395

IUPAC5-amino-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one
SMILESCC(C)NCCCOc1nc[nH]c(=O)c1N
InChIInChI=1S/C10H18N4O2/c1-7(2)12-4-3-5-16-10-8(11)9(15)13-6-14-10/h6-7,12H,3-5,11H2,1-2H3,(H,13,14,15)
InChIKeyXQZKLABKHWWTAY-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.12
Rot. Bonds6

About 5-amino-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one

5-amino-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one (PubChem CID 114586395) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 5-amino-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one
PubChem CID114586395
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name5-amino-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one
SMILESCC(C)NCCCOc1nc[nH]c(=O)c1N
InChIInChI=1S/C10H18N4O2/c1-7(2)12-4-3-5-16-10-8(11)9(15)13-6-14-10/h6-7,12H,3-5,11H2,1-2H3,(H,13,14,15)
InChIKeyXQZKLABKHWWTAY-UHFFFAOYSA-N
XLogP0.12
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one (CID 114586395) is 5-amino-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one is CC(C)NCCCOc1nc[nH]c(=O)c1N.
What is the InChIKey of 5-amino-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one?
The InChIKey is XQZKLABKHWWTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-7(2)12-4-3-5-16-10-8(11)9(15)13-6-14-10/h6-7,12H,3-5,11H2,1-2H3,(H,13,14,15).
What are the key properties of 5-amino-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one?
5-amino-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one has a molecular weight of 226.28 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one is sourced from PubChem (CID 114586395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).