4-[(3-bromothiophen-2-yl)methylamino]-5-chloro-1H-pyrimidin-6-one

C9H7BrClN3OS — CID 136976452

IUPAC4-[(3-bromothiophen-2-yl)methylamino]-5-chloro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCc2sccc2Br)c1Cl
InChIInChI=1S/C9H7BrClN3OS/c10-5-1-2-16-6(5)3-12-8-7(11)9(15)14-4-13-8/h1-2,4H,3H2,(H2,12,13,14,15)
InChIKeyQHFIOSZGUWOZDL-UHFFFAOYSA-N
MW320.60 g/mol
LogP2.86
Rot. Bonds3

About 4-[(3-bromothiophen-2-yl)methylamino]-5-chloro-1H-pyrimidin-6-one

4-[(3-bromothiophen-2-yl)methylamino]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136976452) has the molecular formula C9H7BrClN3OS and a molecular weight of 320.60 g/mol. Its IUPAC name is 4-[(3-bromothiophen-2-yl)methylamino]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-bromothiophen-2-yl)methylamino]-5-chloro-1H-pyrimidin-6-one
PubChem CID136976452
Molecular FormulaC9H7BrClN3OS
Molecular Weight320.60 g/mol
Exact Mass318.92
IUPAC Name4-[(3-bromothiophen-2-yl)methylamino]-5-chloro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCc2sccc2Br)c1Cl
InChIInChI=1S/C9H7BrClN3OS/c10-5-1-2-16-6(5)3-12-8-7(11)9(15)14-4-13-8/h1-2,4H,3H2,(H2,12,13,14,15)
InChIKeyQHFIOSZGUWOZDL-UHFFFAOYSA-N
XLogP2.86
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.60
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-bromothiophen-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136976446
5-chloro-4-[(3-methyl-2-pyridinyl)methylamino]-1H-pyrimidin-6-one
CID 136975684
5-chloro-4-(pyridin-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136973831
N-[(3-bromothiophen-2-yl)methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-amine
CID 78983980
5-chloro-4-[2-(1,3-thiazol-2-yl)propylamino]-1H-pyrimidin-6-one
CID 136896856
5-chloro-4-(3-chloropropylamino)-1H-pyrimidin-6-one
CID 136971845
5-chloro-4-(2-chloropropylamino)-1H-pyrimidin-6-one
CID 136971856
N-[(3-bromothiophen-2-yl)methyl]-5-chloropyridin-2-amine
CID 79035166
5-chloro-4-(2-chloroprop-2-enylamino)-1H-pyrimidin-6-one
CID 136976977
5-chloro-4-[(2-methoxy-3-pyridinyl)methylamino]-1H-pyrimidin-6-one
CID 137016144
4-[(3-amino-2,2-dimethylpropyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 137008656
5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-prop-2-enylpyridazin-3-one
CID 114440359

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromothiophen-2-yl)methylamino]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-bromothiophen-2-yl)methylamino]-5-chloro-1H-pyrimidin-6-one (CID 136976452) is 4-[(3-bromothiophen-2-yl)methylamino]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-bromothiophen-2-yl)methylamino]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-bromothiophen-2-yl)methylamino]-5-chloro-1H-pyrimidin-6-one is O=c1[nH]cnc(NCc2sccc2Br)c1Cl.
What is the InChIKey of 4-[(3-bromothiophen-2-yl)methylamino]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is QHFIOSZGUWOZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClN3OS/c10-5-1-2-16-6(5)3-12-8-7(11)9(15)14-4-13-8/h1-2,4H,3H2,(H2,12,13,14,15).
What are the key properties of 4-[(3-bromothiophen-2-yl)methylamino]-5-chloro-1H-pyrimidin-6-one?
4-[(3-bromothiophen-2-yl)methylamino]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 320.60 g/mol, XLogP of 2.86, 3 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]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136976452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).