1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea

C16H16FN5O2 — CID 166531837

IUPAC1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea
SMILESCc1c([C@@H](C)NC(=O)Nc2cnc(N)nc2)oc2ccc(F)cc12
InChIInChI=1S/C16H16FN5O2/c1-8-12-5-10(17)3-4-13(12)24-14(8)9(2)21-16(23)22-11-6-19-15(18)20-7-11/h3-7,9H,1-2H3,(H2,18,19,20)(H2,21,22,23)/t9-/m1/s1
InChIKeyRLKYLXUKLQTHLP-SECBINFHSA-N
MW329.34 g/mol
LogP3.14
Rot. Bonds3

About 1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea

1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea (PubChem CID 166531837) has the molecular formula C16H16FN5O2 and a molecular weight of 329.34 g/mol. Its IUPAC name is 1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea
PubChem CID166531837
Molecular FormulaC16H16FN5O2
Molecular Weight329.34 g/mol
Exact Mass329.13
IUPAC Name1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea
SMILESCc1c([C@@H](C)NC(=O)Nc2cnc(N)nc2)oc2ccc(F)cc12
InChIInChI=1S/C16H16FN5O2/c1-8-12-5-10(17)3-4-13(12)24-14(8)9(2)21-16(23)22-11-6-19-15(18)20-7-11/h3-7,9H,1-2H3,(H2,18,19,20)(H2,21,22,23)/t9-/m1/s1
InChIKeyRLKYLXUKLQTHLP-SECBINFHSA-N
XLogP3.14
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea with MolForge

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Related Compounds

1-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(methylamino)pyrimidin-5-yl]urea
CID 166532792
N-[5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]pyrimidin-2-yl]acetamide
CID 166532288
1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-pyrazol-1-ylphenyl)urea
CID 166532876
1-(2-chloropyrimidin-5-yl)-3-[(1R)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea
CID 166532211
3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]propanamide
CID 95325813
1-(2-aminopyrimidin-5-yl)-3-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea
CID 166532141
1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea
CID 170776391
1-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea
CID 170776461
1-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea
CID 167238931
N-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]azetidine-1-carboxamide
CID 95333207
2-[[5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]pyrimidin-2-yl]amino]ethyl carbamate
CID 175566541
1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea
CID 166532052

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea?
The IUPAC name of 1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea (CID 166531837) is 1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea.
What is the SMILES notation for 1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea?
The canonical SMILES for 1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea is Cc1c([C@@H](C)NC(=O)Nc2cnc(N)nc2)oc2ccc(F)cc12.
What is the InChIKey of 1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea?
The InChIKey is RLKYLXUKLQTHLP-SECBINFHSA-N. The full InChI is InChI=1S/C16H16FN5O2/c1-8-12-5-10(17)3-4-13(12)24-14(8)9(2)21-16(23)22-11-6-19-15(18)20-7-11/h3-7,9H,1-2H3,(H2,18,19,20)(H2,21,22,23)/t9-/m1/s1.
What are the key properties of 1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea?
1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea has a molecular weight of 329.34 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea is sourced from PubChem (CID 166531837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).