1-[3-(difluoromethoxy)phenyl]-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea

C18H21F2N5O2 — CID 122356536

IUPAC1-[3-(difluoromethoxy)phenyl]-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea
SMILESCc1nc(N2CCCC2)nc(C)c1NC(=O)Nc1cccc(OC(F)F)c1
InChIInChI=1S/C18H21F2N5O2/c1-11-15(12(2)22-17(21-11)25-8-3-4-9-25)24-18(26)23-13-6-5-7-14(10-13)27-16(19)20/h5-7,10,16H,3-4,8-9H2,1-2H3,(H2,23,24,26)
InChIKeyFZSFHZYRRFZWHR-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.94
Rot. Bonds5

About 1-[3-(difluoromethoxy)phenyl]-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea

1-[3-(difluoromethoxy)phenyl]-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea (PubChem CID 122356536) has the molecular formula C18H21F2N5O2 and a molecular weight of 377.40 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea
PubChem CID122356536
Molecular FormulaC18H21F2N5O2
Molecular Weight377.40 g/mol
Exact Mass377.17
IUPAC Name1-[3-(difluoromethoxy)phenyl]-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea
SMILESCc1nc(N2CCCC2)nc(C)c1NC(=O)Nc1cccc(OC(F)F)c1
InChIInChI=1S/C18H21F2N5O2/c1-11-15(12(2)22-17(21-11)25-8-3-4-9-25)24-18(26)23-13-6-5-7-14(10-13)27-16(19)20/h5-7,10,16H,3-4,8-9H2,1-2H3,(H2,23,24,26)
InChIKeyFZSFHZYRRFZWHR-UHFFFAOYSA-N
XLogP3.94
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-3-(4-methoxyphenyl)urea
CID 122356489
1-(3,4-dimethylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 122356497
1-(3-chloro-4-methylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 71807352
1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122357114
1-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-3-(2-methoxyphenyl)urea
CID 71807357
N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-2,6-difluorobenzamide
CID 71807245
N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-3-fluorobenzamide
CID 71807242
1-[3-(difluoromethoxy)phenyl]-3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]urea
CID 122319002
1-(2-chloro-4-methylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 122356509
1-[3-(difluoromethoxy)phenyl]-3-(5-methyl-1-phenylpyrazol-3-yl)urea
CID 167897122
1-[3-(difluoromethoxy)phenyl]-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 122324189
N-[3-(difluoromethoxy)phenyl]-1-(6-methylpyridazin-3-yl)piperidine-4-carboxamide
CID 121119033

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea (CID 122356536) is 1-[3-(difluoromethoxy)phenyl]-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea is Cc1nc(N2CCCC2)nc(C)c1NC(=O)Nc1cccc(OC(F)F)c1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea?
The InChIKey is FZSFHZYRRFZWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O2/c1-11-15(12(2)22-17(21-11)25-8-3-4-9-25)24-18(26)23-13-6-5-7-14(10-13)27-16(19)20/h5-7,10,16H,3-4,8-9H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea?
1-[3-(difluoromethoxy)phenyl]-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea has a molecular weight of 377.40 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea is sourced from PubChem (CID 122356536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).