1-(3-fluoro-4-methylphenyl)-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea

C18H23FN6O2 — CID 56921964

IUPAC1-(3-fluoro-4-methylphenyl)-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
SMILESCc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1F
InChIInChI=1S/C18H23FN6O2/c1-13-2-3-14(10-15(13)19)24-18(26)21-5-4-20-16-11-17(23-12-22-16)25-6-8-27-9-7-25/h2-3,10-12H,4-9H2,1H3,(H,20,22,23)(H2,21,24,26)
InChIKeyMEKVARGIQLMYHW-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.99
Rot. Bonds6

About 1-(3-fluoro-4-methylphenyl)-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea

1-(3-fluoro-4-methylphenyl)-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea (PubChem CID 56921964) has the molecular formula C18H23FN6O2 and a molecular weight of 374.42 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
PubChem CID56921964
Molecular FormulaC18H23FN6O2
Molecular Weight374.42 g/mol
Exact Mass374.19
IUPAC Name1-(3-fluoro-4-methylphenyl)-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
SMILESCc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1F
InChIInChI=1S/C18H23FN6O2/c1-13-2-3-14(10-15(13)19)24-18(26)21-5-4-20-16-11-17(23-12-22-16)25-6-8-27-9-7-25/h2-3,10-12H,4-9H2,1H3,(H,20,22,23)(H2,21,24,26)
InChIKeyMEKVARGIQLMYHW-UHFFFAOYSA-N
XLogP1.99
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-4-methylphenyl)-3-(6-morpholin-4-ylpyrimidin-4-yl)urea
CID 90544390
3-fluoro-4-methyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122327988
1-(2,5-difluorophenyl)-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122327886
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122327846
1-(4-chlorophenyl)-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074997
1-naphthalen-2-yl-3-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 56920649
4-methylsulfanyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122328012
2-(4-fluorophenoxy)-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122327933
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 90545857
1-(2-fluorophenyl)-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 50945805
4-iodo-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122328145
2-cyclopropyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122327986

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea (CID 56921964) is 1-(3-fluoro-4-methylphenyl)-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea is Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea?
The InChIKey is MEKVARGIQLMYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6O2/c1-13-2-3-14(10-15(13)19)24-18(26)21-5-4-20-16-11-17(23-12-22-16)25-6-8-27-9-7-25/h2-3,10-12H,4-9H2,1H3,(H,20,22,23)(H2,21,24,26).
What are the key properties of 1-(3-fluoro-4-methylphenyl)-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea?
1-(3-fluoro-4-methylphenyl)-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea has a molecular weight of 374.42 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea is sourced from PubChem (CID 56921964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).