N-[4-(3-hydroxypentylamino)-5-(methylideneamino)-6-oxo-1H-pyrimidin-2-yl]acetamide

C12H19N5O3 — CID 137084782

IUPACN-[4-(3-hydroxypentylamino)-5-(methylideneamino)-6-oxo-1H-pyrimidin-2-yl]acetamide
SMILESC=Nc1c(NCCC(O)CC)nc(NC(C)=O)[nH]c1=O
InChIInChI=1S/C12H19N5O3/c1-4-8(19)5-6-14-10-9(13-3)11(20)17-12(16-10)15-7(2)18/h8,19H,3-6H2,1-2H3,(H3,14,15,16,17,18,20)
InChIKeyMGAIOEHWVSLLSW-UHFFFAOYSA-N
MW281.32 g/mol
LogP0.63
Rot. Bonds7

About N-[4-(3-hydroxypentylamino)-5-(methylideneamino)-6-oxo-1H-pyrimidin-2-yl]acetamide

N-[4-(3-hydroxypentylamino)-5-(methylideneamino)-6-oxo-1H-pyrimidin-2-yl]acetamide (PubChem CID 137084782) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is N-[4-(3-hydroxypentylamino)-5-(methylideneamino)-6-oxo-1H-pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-(3-hydroxypentylamino)-5-(methylideneamino)-6-oxo-1H-pyrimidin-2-yl]acetamide
PubChem CID137084782
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC NameN-[4-(3-hydroxypentylamino)-5-(methylideneamino)-6-oxo-1H-pyrimidin-2-yl]acetamide
SMILESC=Nc1c(NCCC(O)CC)nc(NC(C)=O)[nH]c1=O
InChIInChI=1S/C12H19N5O3/c1-4-8(19)5-6-14-10-9(13-3)11(20)17-12(16-10)15-7(2)18/h8,19H,3-6H2,1-2H3,(H3,14,15,16,17,18,20)
InChIKeyMGAIOEHWVSLLSW-UHFFFAOYSA-N
XLogP0.63
TPSA119.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-hydroxypentylamino)-5-(methylideneamino)-6-oxo-1H-pyrimidin-2-yl]acetamide?
The IUPAC name of N-[4-(3-hydroxypentylamino)-5-(methylideneamino)-6-oxo-1H-pyrimidin-2-yl]acetamide (CID 137084782) is N-[4-(3-hydroxypentylamino)-5-(methylideneamino)-6-oxo-1H-pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-[4-(3-hydroxypentylamino)-5-(methylideneamino)-6-oxo-1H-pyrimidin-2-yl]acetamide?
The canonical SMILES for N-[4-(3-hydroxypentylamino)-5-(methylideneamino)-6-oxo-1H-pyrimidin-2-yl]acetamide is C=Nc1c(NCCC(O)CC)nc(NC(C)=O)[nH]c1=O.
What is the InChIKey of N-[4-(3-hydroxypentylamino)-5-(methylideneamino)-6-oxo-1H-pyrimidin-2-yl]acetamide?
The InChIKey is MGAIOEHWVSLLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-4-8(19)5-6-14-10-9(13-3)11(20)17-12(16-10)15-7(2)18/h8,19H,3-6H2,1-2H3,(H3,14,15,16,17,18,20).
What are the key properties of N-[4-(3-hydroxypentylamino)-5-(methylideneamino)-6-oxo-1H-pyrimidin-2-yl]acetamide?
N-[4-(3-hydroxypentylamino)-5-(methylideneamino)-6-oxo-1H-pyrimidin-2-yl]acetamide has a molecular weight of 281.32 g/mol, XLogP of 0.63, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-hydroxypentylamino)-5-(methylideneamino)-6-oxo-1H-pyrimidin-2-yl]acetamide is sourced from PubChem (CID 137084782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).