1-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea

C15H19BrN6O — CID 164630339

IUPAC1-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea
SMILESC[C@H](NC(=O)NCc1c(C2CC2)cnn1C)c1ncc(Br)cn1
InChIInChI=1S/C15H19BrN6O/c1-9(14-17-5-11(16)6-18-14)21-15(23)19-8-13-12(10-3-4-10)7-20-22(13)2/h5-7,9-10H,3-4,8H2,1-2H3,(H2,19,21,23)/t9-/m0/s1
InChIKeyQIYPLKHLFFEOGU-VIFPVBQESA-N
MW379.26 g/mol
LogP2.41
Rot. Bonds5

About 1-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea

1-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea (PubChem CID 164630339) has the molecular formula C15H19BrN6O and a molecular weight of 379.26 g/mol. Its IUPAC name is 1-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea
PubChem CID164630339
Molecular FormulaC15H19BrN6O
Molecular Weight379.26 g/mol
Exact Mass378.08
IUPAC Name1-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea
SMILESC[C@H](NC(=O)NCc1c(C2CC2)cnn1C)c1ncc(Br)cn1
InChIInChI=1S/C15H19BrN6O/c1-9(14-17-5-11(16)6-18-14)21-15(23)19-8-13-12(10-3-4-10)7-20-22(13)2/h5-7,9-10H,3-4,8H2,1-2H3,(H2,19,21,23)/t9-/m0/s1
InChIKeyQIYPLKHLFFEOGU-VIFPVBQESA-N
XLogP2.41
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea?
The IUPAC name of 1-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea (CID 164630339) is 1-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea.
What is the SMILES notation for 1-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea?
The canonical SMILES for 1-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea is C[C@H](NC(=O)NCc1c(C2CC2)cnn1C)c1ncc(Br)cn1.
What is the InChIKey of 1-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea?
The InChIKey is QIYPLKHLFFEOGU-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19BrN6O/c1-9(14-17-5-11(16)6-18-14)21-15(23)19-8-13-12(10-3-4-10)7-20-22(13)2/h5-7,9-10H,3-4,8H2,1-2H3,(H2,19,21,23)/t9-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea?
1-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea has a molecular weight of 379.26 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea is sourced from PubChem (CID 164630339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).