1-[(5-bromopyrimidin-2-yl)methyl]-3-(1-ethylpyrazol-3-yl)-1-methylurea

C12H15BrN6O — CID 138025705

IUPAC1-[(5-bromopyrimidin-2-yl)methyl]-3-(1-ethylpyrazol-3-yl)-1-methylurea
SMILESCCn1ccc(NC(=O)N(C)Cc2ncc(Br)cn2)n1
InChIInChI=1S/C12H15BrN6O/c1-3-19-5-4-10(17-19)16-12(20)18(2)8-11-14-6-9(13)7-15-11/h4-7H,3,8H2,1-2H3,(H,16,17,20)
InChIKeyHWDPUZYBGXMFOB-UHFFFAOYSA-N
MW339.20 g/mol
LogP2.12
Rot. Bonds4

About 1-[(5-bromopyrimidin-2-yl)methyl]-3-(1-ethylpyrazol-3-yl)-1-methylurea

1-[(5-bromopyrimidin-2-yl)methyl]-3-(1-ethylpyrazol-3-yl)-1-methylurea (PubChem CID 138025705) has the molecular formula C12H15BrN6O and a molecular weight of 339.20 g/mol. Its IUPAC name is 1-[(5-bromopyrimidin-2-yl)methyl]-3-(1-ethylpyrazol-3-yl)-1-methylurea.

Molecular Properties

Compound Name1-[(5-bromopyrimidin-2-yl)methyl]-3-(1-ethylpyrazol-3-yl)-1-methylurea
PubChem CID138025705
Molecular FormulaC12H15BrN6O
Molecular Weight339.20 g/mol
Exact Mass338.05
IUPAC Name1-[(5-bromopyrimidin-2-yl)methyl]-3-(1-ethylpyrazol-3-yl)-1-methylurea
SMILESCCn1ccc(NC(=O)N(C)Cc2ncc(Br)cn2)n1
InChIInChI=1S/C12H15BrN6O/c1-3-19-5-4-10(17-19)16-12(20)18(2)8-11-14-6-9(13)7-15-11/h4-7H,3,8H2,1-2H3,(H,16,17,20)
InChIKeyHWDPUZYBGXMFOB-UHFFFAOYSA-N
XLogP2.12
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-N-propyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 650648
6-(Azetidin-1-yl)-5-bromo-2-pyrazol-1-ylpyrimidin-4-amine
CID 53467183
5-bromo-4-N,4-N-dimethyl-2-pyrazol-1-ylpyrimidine-4,6-diamine
CID 53467187
5-bromo-4-N-methyl-2-pyrazol-1-ylpyrimidine-4,6-diamine
CID 53467620
1-Ethyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)urea
CID 134134239
4-bromo-1-(pyrimidin-2-yl)-1H-pyrazol-3-amine
CID 61176054
N-(6-(1H-pyrazol-1-yl)pyrimidin-4-yl)acetamide
CID 71805365
4-bromo-1-(pyrimidin-2-yl)-1H-pyrazol-5-amine
CID 80365044
3-[3-[(5-Bromopyrimidin-2-yl)amino]pyrazol-1-yl]propanamide
CID 56792203
N-(1-methyl-1H-pyrazol-3-yl)-N~3~-pyrimidin-2-yl-beta-alaninamide
CID 71706593
5-bromo-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]pyrimidin-2-amine
CID 71862861
5-bromo-N-[1-(3-methoxypropyl)pyrazol-3-yl]pyrimidin-2-amine
CID 71996298

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromopyrimidin-2-yl)methyl]-3-(1-ethylpyrazol-3-yl)-1-methylurea?
The IUPAC name of 1-[(5-bromopyrimidin-2-yl)methyl]-3-(1-ethylpyrazol-3-yl)-1-methylurea (CID 138025705) is 1-[(5-bromopyrimidin-2-yl)methyl]-3-(1-ethylpyrazol-3-yl)-1-methylurea.
What is the SMILES notation for 1-[(5-bromopyrimidin-2-yl)methyl]-3-(1-ethylpyrazol-3-yl)-1-methylurea?
The canonical SMILES for 1-[(5-bromopyrimidin-2-yl)methyl]-3-(1-ethylpyrazol-3-yl)-1-methylurea is CCn1ccc(NC(=O)N(C)Cc2ncc(Br)cn2)n1.
What is the InChIKey of 1-[(5-bromopyrimidin-2-yl)methyl]-3-(1-ethylpyrazol-3-yl)-1-methylurea?
The InChIKey is HWDPUZYBGXMFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN6O/c1-3-19-5-4-10(17-19)16-12(20)18(2)8-11-14-6-9(13)7-15-11/h4-7H,3,8H2,1-2H3,(H,16,17,20).
What are the key properties of 1-[(5-bromopyrimidin-2-yl)methyl]-3-(1-ethylpyrazol-3-yl)-1-methylurea?
1-[(5-bromopyrimidin-2-yl)methyl]-3-(1-ethylpyrazol-3-yl)-1-methylurea has a molecular weight of 339.20 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromopyrimidin-2-yl)methyl]-3-(1-ethylpyrazol-3-yl)-1-methylurea is sourced from PubChem (CID 138025705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).