1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea

C18H21N7O — CID 55809589

IUPAC1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)NCCNc1ncccn1
InChIInChI=1S/C18H21N7O/c1-24(18(26)22-11-10-21-17-19-8-5-9-20-17)13-15-12-23-25(14-15)16-6-3-2-4-7-16/h2-9,12,14H,10-11,13H2,1H3,(H,22,26)(H,19,20,21)
InChIKeyMCAWMAZCJCDTGN-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.92
Rot. Bonds7

About 1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea

1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea (PubChem CID 55809589) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
PubChem CID55809589
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)NCCNc1ncccn1
InChIInChI=1S/C18H21N7O/c1-24(18(26)22-11-10-21-17-19-8-5-9-20-17)13-15-12-23-25(14-15)16-6-3-2-4-7-16/h2-9,12,14H,10-11,13H2,1H3,(H,22,26)(H,19,20,21)
InChIKeyMCAWMAZCJCDTGN-UHFFFAOYSA-N
XLogP1.92
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1-phenylpyrazol-4-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 47036694
3-hexyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea
CID 30694058
1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 55809055
2-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 24551539
1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 55590547
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
CID 122174227
N,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8810657
3-(2,3-dihydro-1-benzofuran-3-yl)-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea
CID 71935397
N,5-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 17449715
N-methyl-4-(methylsulfonylmethyl)-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8950882
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(2-pyridin-2-ylethyl)urea
CID 47128145
N-[2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111414654

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?
The IUPAC name of 1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea (CID 55809589) is 1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea.
What is the SMILES notation for 1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?
The canonical SMILES for 1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea is CN(Cc1cnn(-c2ccccc2)c1)C(=O)NCCNc1ncccn1.
What is the InChIKey of 1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?
The InChIKey is MCAWMAZCJCDTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/c1-24(18(26)22-11-10-21-17-19-8-5-9-20-17)13-15-12-23-25(14-15)16-6-3-2-4-7-16/h2-9,12,14H,10-11,13H2,1H3,(H,22,26)(H,19,20,21).
What are the key properties of 1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?
1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea has a molecular weight of 351.41 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea is sourced from PubChem (CID 55809589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).