4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one

C18H20N4O2 — CID 133330721

IUPAC4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCCNc1ccnc(C2CC2)n1
InChIInChI=1S/C18H20N4O2/c23-17-12-24-15-5-2-1-4-14(15)22(17)11-3-9-19-16-8-10-20-18(21-16)13-6-7-13/h1-2,4-5,8,10,13H,3,6-7,9,11-12H2,(H,19,20,21)
InChIKeyFYHGMNCNJUPINR-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.58
Rot. Bonds6

About 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one

4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one (PubChem CID 133330721) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
PubChem CID133330721
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCCNc1ccnc(C2CC2)n1
InChIInChI=1S/C18H20N4O2/c23-17-12-24-15-5-2-1-4-14(15)22(17)11-3-9-19-16-8-10-20-18(21-16)13-6-7-13/h1-2,4-5,8,10,13H,3,6-7,9,11-12H2,(H,19,20,21)
InChIKeyFYHGMNCNJUPINR-UHFFFAOYSA-N
XLogP2.58
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330686
4-[3-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330739
4-[3-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one
CID 133330593
4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one
CID 133330727
4-[3-[[3-(hydroxymethyl)quinolin-2-yl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330607
4-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]pyridine-3-carboxamide
CID 133454985
4-[3-[[3-(piperidine-1-carbonyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330580
4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330693
4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330617
2-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 133330590
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 117007291

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one (CID 133330721) is 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1CCCNc1ccnc(C2CC2)n1.
What is the InChIKey of 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one?
The InChIKey is FYHGMNCNJUPINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c23-17-12-24-15-5-2-1-4-14(15)22(17)11-3-9-19-16-8-10-20-18(21-16)13-6-7-13/h1-2,4-5,8,10,13H,3,6-7,9,11-12H2,(H,19,20,21).
What are the key properties of 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one?
4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one has a molecular weight of 324.38 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 133330721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).