1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine

C19H28FN5O2 — CID 165119693

IUPAC1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine
SMILESCNC(=O)NCc1cc(OC)ccc1F.[H][H].c1cnnc(N2CCCCC2)c1
InChIInChI=1S/C10H13FN2O2.C9H13N3.H2/c1-12-10(14)13-6-7-5-8(15-2)3-4-9(7)11;1-2-7-12(8-3-1)9-5-4-6-10-11-9;/h3-5H,6H2,1-2H3,(H2,12,13,14);4-6H,1-3,7-8H2;1H
InChIKeyXSYLWHYMSVHEOF-UHFFFAOYSA-N
MW377.46 g/mol
LogP2.98
Rot. Bonds4

About 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine

1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine (PubChem CID 165119693) has the molecular formula C19H28FN5O2 and a molecular weight of 377.46 g/mol. Its IUPAC name is 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine.

Molecular Properties

Compound Name1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine
PubChem CID165119693
Molecular FormulaC19H28FN5O2
Molecular Weight377.46 g/mol
Exact Mass377.22
IUPAC Name1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine
SMILESCNC(=O)NCc1cc(OC)ccc1F.[H][H].c1cnnc(N2CCCCC2)c1
InChIInChI=1S/C10H13FN2O2.C9H13N3.H2/c1-12-10(14)13-6-7-5-8(15-2)3-4-9(7)11;1-2-7-12(8-3-1)9-5-4-6-10-11-9;/h3-5H,6H2,1-2H3,(H2,12,13,14);4-6H,1-3,7-8H2;1H
InChIKeyXSYLWHYMSVHEOF-UHFFFAOYSA-N
XLogP2.98
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine
CID 165119621
1-methyl-3-(naphthalen-2-ylmethyl)urea;molecular hydrogen;3-piperidin-1-ylpyridazine
CID 165119785
1-methyl-3-[(3-methylphenyl)methyl]urea;molecular hydrogen;3-piperidin-1-ylpyridazine
CID 165119475
1-[(3-chloro-4-methylphenyl)methyl]-3-methylurea;3-piperidin-1-ylpyridazine
CID 165119858
1-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine
CID 165119551
N-[(2,4-dimethoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 50771237
3-[(2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 174344336
(3R)-N-[(2,5-dimethoxyphenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 95321454
1-[2-(2,4-dichlorophenyl)cyclopropyl]-3-methylurea;3-piperidin-1-ylpyridazine
CID 165119967
(3R)-N-[(2,4-dimethoxyphenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 124545138
N-methyl-1-pyridazin-3-ylpiperidine-3-carboxamide
CID 110269425
2-(4-methoxyphenyl)-N-[(2-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 51093870

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine?
The IUPAC name of 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine (CID 165119693) is 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine.
What is the SMILES notation for 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine?
The canonical SMILES for 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine is CNC(=O)NCc1cc(OC)ccc1F.[H][H].c1cnnc(N2CCCCC2)c1.
What is the InChIKey of 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine?
The InChIKey is XSYLWHYMSVHEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O2.C9H13N3.H2/c1-12-10(14)13-6-7-5-8(15-2)3-4-9(7)11;1-2-7-12(8-3-1)9-5-4-6-10-11-9;/h3-5H,6H2,1-2H3,(H2,12,13,14);4-6H,1-3,7-8H2;1H.
What are the key properties of 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine?
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine has a molecular weight of 377.46 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine is sourced from PubChem (CID 165119693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).