4-[3-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]propyl]-1,4-benzoxazin-3-one

C21H27N5O2 — CID 133330739

IUPAC4-[3-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]propyl]-1,4-benzoxazin-3-one
SMILESCC1CCCN(c2cc(NCCCN3C(=O)COc4ccccc43)ncn2)C1
InChIInChI=1S/C21H27N5O2/c1-16-6-4-10-25(13-16)20-12-19(23-15-24-20)22-9-5-11-26-17-7-2-3-8-18(17)28-14-21(26)27/h2-3,7-8,12,15-16H,4-6,9-11,13-14H2,1H3,(H,22,23,24)
InChIKeyUOOCLAZSJWAVOQ-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.94
Rot. Bonds6

About 4-[3-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]propyl]-1,4-benzoxazin-3-one

4-[3-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]propyl]-1,4-benzoxazin-3-one (PubChem CID 133330739) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[3-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]propyl]-1,4-benzoxazin-3-one
PubChem CID133330739
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name4-[3-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]propyl]-1,4-benzoxazin-3-one
SMILESCC1CCCN(c2cc(NCCCN3C(=O)COc4ccccc43)ncn2)C1
InChIInChI=1S/C21H27N5O2/c1-16-6-4-10-25(13-16)20-12-19(23-15-24-20)22-9-5-11-26-17-7-2-3-8-18(17)28-14-21(26)27/h2-3,7-8,12,15-16H,4-6,9-11,13-14H2,1H3,(H,22,23,24)
InChIKeyUOOCLAZSJWAVOQ-UHFFFAOYSA-N
XLogP2.94
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]propyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

N-butyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112855144
4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330721
N-(3-methylbutyl)-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112863983
N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112856719
N-[3-(1H-benzimidazol-2-yl)propyl]-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 133359380
4-[3-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one
CID 133330593
4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330693
tert-butyl N-[2-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]ethyl]carbamate
CID 133299291
4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one
CID 133330727
N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 133465108
4-[3-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330686
N-[2-(2-methoxyphenoxy)propyl]-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 133324617

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]propyl]-1,4-benzoxazin-3-one (CID 133330739) is 4-[3-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]propyl]-1,4-benzoxazin-3-one is CC1CCCN(c2cc(NCCCN3C(=O)COc4ccccc43)ncn2)C1.
What is the InChIKey of 4-[3-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]propyl]-1,4-benzoxazin-3-one?
The InChIKey is UOOCLAZSJWAVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-16-6-4-10-25(13-16)20-12-19(23-15-24-20)22-9-5-11-26-17-7-2-3-8-18(17)28-14-21(26)27/h2-3,7-8,12,15-16H,4-6,9-11,13-14H2,1H3,(H,22,23,24).
What are the key properties of 4-[3-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]propyl]-1,4-benzoxazin-3-one?
4-[3-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]propyl]-1,4-benzoxazin-3-one has a molecular weight of 381.48 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 133330739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).