1-[3-(difluoromethoxy)phenyl]-3-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea

C18H19F2N7O2 — CID 122328270

IUPAC1-[3-(difluoromethoxy)phenyl]-3-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
SMILESCc1ccn(-c2cc(NCCNC(=O)Nc3cccc(OC(F)F)c3)ncn2)n1
InChIInChI=1S/C18H19F2N7O2/c1-12-5-8-27(26-12)16-10-15(23-11-24-16)21-6-7-22-18(28)25-13-3-2-4-14(9-13)29-17(19)20/h2-5,8-11,17H,6-7H2,1H3,(H,21,23,24)(H2,22,25,28)
InChIKeyRVOYKOMSFDXZHC-UHFFFAOYSA-N
MW403.39 g/mol
LogP2.81
Rot. Bonds8

About 1-[3-(difluoromethoxy)phenyl]-3-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea

1-[3-(difluoromethoxy)phenyl]-3-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea (PubChem CID 122328270) has the molecular formula C18H19F2N7O2 and a molecular weight of 403.39 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-3-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-3-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
PubChem CID122328270
Molecular FormulaC18H19F2N7O2
Molecular Weight403.39 g/mol
Exact Mass403.16
IUPAC Name1-[3-(difluoromethoxy)phenyl]-3-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
SMILESCc1ccn(-c2cc(NCCNC(=O)Nc3cccc(OC(F)F)c3)ncn2)n1
InChIInChI=1S/C18H19F2N7O2/c1-12-5-8-27(26-12)16-10-15(23-11-24-16)21-6-7-22-18(28)25-13-3-2-4-14(9-13)29-17(19)20/h2-5,8-11,17H,6-7H2,1H3,(H,21,23,24)(H2,22,25,28)
InChIKeyRVOYKOMSFDXZHC-UHFFFAOYSA-N
XLogP2.81
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-thiophen-2-ylurea
CID 122328518
1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3-methylsulfanylphenyl)urea
CID 122327145
1-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 30868250
1-[3-(difluoromethoxy)phenyl]-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea
CID 122294586
3-(3-methoxyphenyl)-1-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]pyrazole-5-carboxamide
CID 122328408
N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylbutanamide
CID 122328204
1-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(3-methylsulfanylphenyl)urea
CID 56919560
3-(dimethylamino)-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 122328344
1-(3,5-dimethoxyphenyl)-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
CID 121074223
N-[2-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]benzamide
CID 122328197
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-naphthalen-2-ylurea
CID 121072721
4-(dimethylamino)-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 122328343

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea (CID 122328270) is 1-[3-(difluoromethoxy)phenyl]-3-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-3-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-3-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea is Cc1ccn(-c2cc(NCCNC(=O)Nc3cccc(OC(F)F)c3)ncn2)n1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-3-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea?
The InChIKey is RVOYKOMSFDXZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N7O2/c1-12-5-8-27(26-12)16-10-15(23-11-24-16)21-6-7-22-18(28)25-13-3-2-4-14(9-13)29-17(19)20/h2-5,8-11,17H,6-7H2,1H3,(H,21,23,24)(H2,22,25,28).
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-3-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea?
1-[3-(difluoromethoxy)phenyl]-3-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea has a molecular weight of 403.39 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-3-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea is sourced from PubChem (CID 122328270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).