1-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea

C17H19F2N5O — CID 56825447

IUPAC1-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
SMILESO=C(NCCNc1ncccn1)N(Cc1ccc(F)cc1F)C1CC1
InChIInChI=1S/C17H19F2N5O/c18-13-3-2-12(15(19)10-13)11-24(14-4-5-14)17(25)23-9-8-22-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,23,25)(H,20,21,22)
InChIKeyXNRUJYDLLJCHPD-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.54
Rot. Bonds7

About 1-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea

1-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea (PubChem CID 56825447) has the molecular formula C17H19F2N5O and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
PubChem CID56825447
Molecular FormulaC17H19F2N5O
Molecular Weight347.37 g/mol
Exact Mass347.16
IUPAC Name1-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
SMILESO=C(NCCNc1ncccn1)N(Cc1ccc(F)cc1F)C1CC1
InChIInChI=1S/C17H19F2N5O/c18-13-3-2-12(15(19)10-13)11-24(14-4-5-14)17(25)23-9-8-22-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,23,25)(H,20,21,22)
InChIKeyXNRUJYDLLJCHPD-UHFFFAOYSA-N
XLogP2.54
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
CID 126769338
2-bromo-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]acetamide
CID 63679516
2-(aminomethyl)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 119715290
tert-butyl N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]carbamate
CID 63789029
3-bromo-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]thiophene-2-carboxamide
CID 55761445
N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-1-benzothiophene-3-carboxamide
CID 112816240
N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-4-methylsulfanylbenzamide
CID 112816231
4-[[(4-carbamoyl-2-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid
CID 122022034
(2S)-2-amino-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]propanamide;hydrochloride
CID 119284890
N-[(2,4-difluorophenyl)methyl]-N-methylpyridine-2-carboxamide
CID 134046590
3-amino-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]butanamide
CID 54870409
N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-3-(ethylamino)butanamide
CID 62838323

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?
The IUPAC name of 1-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea (CID 56825447) is 1-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea.
What is the SMILES notation for 1-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?
The canonical SMILES for 1-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea is O=C(NCCNc1ncccn1)N(Cc1ccc(F)cc1F)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?
The InChIKey is XNRUJYDLLJCHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O/c18-13-3-2-12(15(19)10-13)11-24(14-4-5-14)17(25)23-9-8-22-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,23,25)(H,20,21,22).
What are the key properties of 1-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?
1-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea has a molecular weight of 347.37 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea is sourced from PubChem (CID 56825447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).