4-amino-1-[(3Z,5E)-6-[2-(aminomethyl)oxolan-2-yl]-3-methylhepta-1,3,5-trien-2-yl]pyrimidin-2-one

C17H24N4O2 — CID 170115828

IUPAC4-amino-1-[(3Z,5E)-6-[2-(aminomethyl)oxolan-2-yl]-3-methylhepta-1,3,5-trien-2-yl]pyrimidin-2-one
SMILESC=C(/C(C)=C\C=C(/C)C1(CN)CCCO1)n1ccc(N)nc1=O
InChIInChI=1S/C17H24N4O2/c1-12(14(3)21-9-7-15(19)20-16(21)22)5-6-13(2)17(11-18)8-4-10-23-17/h5-7,9H,3-4,8,10-11,18H2,1-2H3,(H2,19,20,22)/b12-5-,13-6+
InChIKeyZWJHJIFOMYVUIK-UWRPRBHNSA-N
MW316.41 g/mol
LogP1.70
Rot. Bonds5

About 4-amino-1-[(3Z,5E)-6-[2-(aminomethyl)oxolan-2-yl]-3-methylhepta-1,3,5-trien-2-yl]pyrimidin-2-one

4-amino-1-[(3Z,5E)-6-[2-(aminomethyl)oxolan-2-yl]-3-methylhepta-1,3,5-trien-2-yl]pyrimidin-2-one (PubChem CID 170115828) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 4-amino-1-[(3Z,5E)-6-[2-(aminomethyl)oxolan-2-yl]-3-methylhepta-1,3,5-trien-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(3Z,5E)-6-[2-(aminomethyl)oxolan-2-yl]-3-methylhepta-1,3,5-trien-2-yl]pyrimidin-2-one
PubChem CID170115828
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name4-amino-1-[(3Z,5E)-6-[2-(aminomethyl)oxolan-2-yl]-3-methylhepta-1,3,5-trien-2-yl]pyrimidin-2-one
SMILESC=C(/C(C)=C\C=C(/C)C1(CN)CCCO1)n1ccc(N)nc1=O
InChIInChI=1S/C17H24N4O2/c1-12(14(3)21-9-7-15(19)20-16(21)22)5-6-13(2)17(11-18)8-4-10-23-17/h5-7,9H,3-4,8,10-11,18H2,1-2H3,(H2,19,20,22)/b12-5-,13-6+
InChIKeyZWJHJIFOMYVUIK-UWRPRBHNSA-N
XLogP1.70
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3Z,5E)-6-[2-(aminomethyl)oxolan-2-yl]-3-methylhepta-1,3,5-trien-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(3Z,5E)-6-[2-(aminomethyl)oxolan-2-yl]-3-methylhepta-1,3,5-trien-2-yl]pyrimidin-2-one (CID 170115828) is 4-amino-1-[(3Z,5E)-6-[2-(aminomethyl)oxolan-2-yl]-3-methylhepta-1,3,5-trien-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(3Z,5E)-6-[2-(aminomethyl)oxolan-2-yl]-3-methylhepta-1,3,5-trien-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(3Z,5E)-6-[2-(aminomethyl)oxolan-2-yl]-3-methylhepta-1,3,5-trien-2-yl]pyrimidin-2-one is C=C(/C(C)=C\C=C(/C)C1(CN)CCCO1)n1ccc(N)nc1=O.
What is the InChIKey of 4-amino-1-[(3Z,5E)-6-[2-(aminomethyl)oxolan-2-yl]-3-methylhepta-1,3,5-trien-2-yl]pyrimidin-2-one?
The InChIKey is ZWJHJIFOMYVUIK-UWRPRBHNSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-12(14(3)21-9-7-15(19)20-16(21)22)5-6-13(2)17(11-18)8-4-10-23-17/h5-7,9H,3-4,8,10-11,18H2,1-2H3,(H2,19,20,22)/b12-5-,13-6+.
What are the key properties of 4-amino-1-[(3Z,5E)-6-[2-(aminomethyl)oxolan-2-yl]-3-methylhepta-1,3,5-trien-2-yl]pyrimidin-2-one?
4-amino-1-[(3Z,5E)-6-[2-(aminomethyl)oxolan-2-yl]-3-methylhepta-1,3,5-trien-2-yl]pyrimidin-2-one has a molecular weight of 316.41 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(3Z,5E)-6-[2-(aminomethyl)oxolan-2-yl]-3-methylhepta-1,3,5-trien-2-yl]pyrimidin-2-one is sourced from PubChem (CID 170115828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).