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

C16H20FN5O3 — CID 42154285

IUPAC1-[2-[(2,6-dimethoxypyrimidin-4-yl)amino]ethyl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCOc1cc(NCCNC(=O)Nc2ccc(C)c(F)c2)nc(OC)n1
InChIInChI=1S/C16H20FN5O3/c1-10-4-5-11(8-12(10)17)20-15(23)19-7-6-18-13-9-14(24-2)22-16(21-13)25-3/h4-5,8-9H,6-7H2,1-3H3,(H,18,21,22)(H2,19,20,23)
InChIKeyIISFZLJQJFUVIT-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.17
Rot. Bonds7

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

1-[2-[(2,6-dimethoxypyrimidin-4-yl)amino]ethyl]-3-(3-fluoro-4-methylphenyl)urea (PubChem CID 42154285) has the molecular formula C16H20FN5O3 and a molecular weight of 349.37 g/mol. Its IUPAC name is 1-[2-[(2,6-dimethoxypyrimidin-4-yl)amino]ethyl]-3-(3-fluoro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[(2,6-dimethoxypyrimidin-4-yl)amino]ethyl]-3-(3-fluoro-4-methylphenyl)urea
PubChem CID42154285
Molecular FormulaC16H20FN5O3
Molecular Weight349.37 g/mol
Exact Mass349.16
IUPAC Name1-[2-[(2,6-dimethoxypyrimidin-4-yl)amino]ethyl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCOc1cc(NCCNC(=O)Nc2ccc(C)c(F)c2)nc(OC)n1
InChIInChI=1S/C16H20FN5O3/c1-10-4-5-11(8-12(10)17)20-15(23)19-7-6-18-13-9-14(24-2)22-16(21-13)25-3/h4-5,8-9H,6-7H2,1-3H3,(H,18,21,22)(H2,19,20,23)
InChIKeyIISFZLJQJFUVIT-UHFFFAOYSA-N
XLogP2.17
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,6-dimethoxypyrimidin-4-yl)amino]ethyl]-3-(3-fluoro-4-methylphenyl)urea?
The IUPAC name of 1-[2-[(2,6-dimethoxypyrimidin-4-yl)amino]ethyl]-3-(3-fluoro-4-methylphenyl)urea (CID 42154285) is 1-[2-[(2,6-dimethoxypyrimidin-4-yl)amino]ethyl]-3-(3-fluoro-4-methylphenyl)urea.
What is the SMILES notation for 1-[2-[(2,6-dimethoxypyrimidin-4-yl)amino]ethyl]-3-(3-fluoro-4-methylphenyl)urea?
The canonical SMILES for 1-[2-[(2,6-dimethoxypyrimidin-4-yl)amino]ethyl]-3-(3-fluoro-4-methylphenyl)urea is COc1cc(NCCNC(=O)Nc2ccc(C)c(F)c2)nc(OC)n1.
What is the InChIKey of 1-[2-[(2,6-dimethoxypyrimidin-4-yl)amino]ethyl]-3-(3-fluoro-4-methylphenyl)urea?
The InChIKey is IISFZLJQJFUVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O3/c1-10-4-5-11(8-12(10)17)20-15(23)19-7-6-18-13-9-14(24-2)22-16(21-13)25-3/h4-5,8-9H,6-7H2,1-3H3,(H,18,21,22)(H2,19,20,23).
What are the key properties of 1-[2-[(2,6-dimethoxypyrimidin-4-yl)amino]ethyl]-3-(3-fluoro-4-methylphenyl)urea?
1-[2-[(2,6-dimethoxypyrimidin-4-yl)amino]ethyl]-3-(3-fluoro-4-methylphenyl)urea has a molecular weight of 349.37 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,6-dimethoxypyrimidin-4-yl)amino]ethyl]-3-(3-fluoro-4-methylphenyl)urea is sourced from PubChem (CID 42154285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).