4-[(3-bromothiophen-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one

C11H12BrN3OS — CID 136976445

IUPAC4-[(3-bromothiophen-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(NCc2sccc2Br)cc(=O)[nH]1
InChIInChI=1S/C11H12BrN3OS/c1-2-9-14-10(5-11(16)15-9)13-6-8-7(12)3-4-17-8/h3-5H,2,6H2,1H3,(H2,13,14,15,16)
InChIKeyUDRIKANHFQQQRG-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.77
Rot. Bonds4

About 4-[(3-bromothiophen-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one

4-[(3-bromothiophen-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one (PubChem CID 136976445) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 4-[(3-bromothiophen-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-bromothiophen-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one
PubChem CID136976445
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name4-[(3-bromothiophen-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(NCc2sccc2Br)cc(=O)[nH]1
InChIInChI=1S/C11H12BrN3OS/c1-2-9-14-10(5-11(16)15-9)13-6-8-7(12)3-4-17-8/h3-5H,2,6H2,1H3,(H2,13,14,15,16)
InChIKeyUDRIKANHFQQQRG-UHFFFAOYSA-N
XLogP2.77
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-1H-pyrimidin-6-one
CID 136975649
4-[(3-bromothiophen-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136976446
4-[(3-ethylthiophen-2-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136976394
4-[[4-(aminomethyl)phenyl]methylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136972721
4-N-[(3-bromothiophen-2-yl)methyl]-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80851890
2-ethyl-4-[(6-methyl-2-pyridinyl)methylamino]-1H-pyrimidin-6-one
CID 136975306
4-N-[(3-bromothiophen-2-yl)methyl]-6-N-methylpyrimidine-2,4,6-triamine
CID 80852044
2-ethyl-4-(1H-imidazol-2-ylmethylamino)-1H-pyrimidin-6-one
CID 136975975
2-ethyl-4-[(3-ethyl-2-pyridinyl)methylamino]-1H-pyrimidin-6-one
CID 136976617
4-(2,2-dimethylbutylamino)-2-ethyl-1H-pyrimidin-6-one
CID 136768848
2-ethyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-1H-pyrimidin-6-one
CID 137016410
4-[(3-chloro-4-fluorophenyl)methylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136975453

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromothiophen-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-bromothiophen-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one (CID 136976445) is 4-[(3-bromothiophen-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-bromothiophen-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-bromothiophen-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one is CCc1nc(NCc2sccc2Br)cc(=O)[nH]1.
What is the InChIKey of 4-[(3-bromothiophen-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one?
The InChIKey is UDRIKANHFQQQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-2-9-14-10(5-11(16)15-9)13-6-8-7(12)3-4-17-8/h3-5H,2,6H2,1H3,(H2,13,14,15,16).
What are the key properties of 4-[(3-bromothiophen-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one?
4-[(3-bromothiophen-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one has a molecular weight of 314.21 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromothiophen-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136976445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).