1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea

C16H16F3N5O2 — CID 90545107

IUPAC1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(N2CCCC2)ncn1
InChIInChI=1S/C16H16F3N5O2/c17-16(18,19)26-12-5-3-11(4-6-12)22-15(25)23-13-9-14(21-10-20-13)24-7-1-2-8-24/h3-6,9-10H,1-2,7-8H2,(H2,20,21,22,23,25)
InChIKeyDXTAXFOCZNKDDX-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.62
Rot. Bonds4

About 1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea

1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 90545107) has the molecular formula C16H16F3N5O2 and a molecular weight of 367.33 g/mol. Its IUPAC name is 1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID90545107
Molecular FormulaC16H16F3N5O2
Molecular Weight367.33 g/mol
Exact Mass367.13
IUPAC Name1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(N2CCCC2)ncn1
InChIInChI=1S/C16H16F3N5O2/c17-16(18,19)26-12-5-3-11(4-6-12)22-15(25)23-13-9-14(21-10-20-13)24-7-1-2-8-24/h3-6,9-10H,1-2,7-8H2,(H2,20,21,22,23,25)
InChIKeyDXTAXFOCZNKDDX-UHFFFAOYSA-N
XLogP3.62
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-4-(trifluoromethoxy)benzamide
CID 90545034
1-(4-methoxyphenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea
CID 90544748
1-phenyl-3-(6-piperidin-1-ylpyrimidin-4-yl)urea
CID 90544742
1-(3-fluorophenyl)-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)urea
CID 90545095
1-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90545480
1-(2-fluorophenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea
CID 90544753
1-(4-fluorophenyl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 57465551
1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea
CID 90544020
2-(4-methoxyphenoxy)-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)acetamide
CID 90544868
1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90544036
1-(4-ethylphenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90545509
N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-(trifluoromethoxy)benzamide
CID 122327974

Frequently Asked Questions

What is the IUPAC name of 1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 90545107) is 1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(N2CCCC2)ncn1.
What is the InChIKey of 1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is DXTAXFOCZNKDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2/c17-16(18,19)26-12-5-3-11(4-6-12)22-15(25)23-13-9-14(21-10-20-13)24-7-1-2-8-24/h3-6,9-10H,1-2,7-8H2,(H2,20,21,22,23,25).
What are the key properties of 1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 367.33 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 90545107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).