(4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

C19H19BrN4O3S — CID 112813421

IUPAC(4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCN(c3ncnc4sccc34)CC2)cc(OC)c1Br
InChIInChI=1S/C19H19BrN4O3S/c1-26-14-9-12(10-15(27-2)16(14)20)19(25)24-6-4-23(5-7-24)17-13-3-8-28-18(13)22-11-21-17/h3,8-11H,4-7H2,1-2H3
InChIKeyPJABOPMLDNADAY-UHFFFAOYSA-N
MW463.36 g/mol
LogP3.43
Rot. Bonds4

About (4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

(4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 112813421) has the molecular formula C19H19BrN4O3S and a molecular weight of 463.36 g/mol. Its IUPAC name is (4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
PubChem CID112813421
Molecular FormulaC19H19BrN4O3S
Molecular Weight463.36 g/mol
Exact Mass462.04
IUPAC Name(4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCN(c3ncnc4sccc34)CC2)cc(OC)c1Br
InChIInChI=1S/C19H19BrN4O3S/c1-26-14-9-12(10-15(27-2)16(14)20)19(25)24-6-4-23(5-7-24)17-13-3-8-28-18(13)22-11-21-17/h3,8-11H,4-7H2,1-2H3
InChIKeyPJABOPMLDNADAY-UHFFFAOYSA-N
XLogP3.43
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-cyclopentyloxy-3-methoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112839822
(4-methylphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 20849648
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684892
[4-[(4-tert-butylphenoxy)methyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814578
(2R)-2-amino-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842603
4-[4-(2-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 4811206
2-cyclopropyl-2-methoxy-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 136538650
2-methoxy-2-methyl-3-oxo-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanoic acid
CID 136552694
N-[(1S,2S)-2-methoxycyclohexyl]-4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carboxamide
CID 146129698
2-(4-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814543
1-[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 112813280

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of (4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (CID 112813421) is (4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for (4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is COc1cc(C(=O)N2CCN(c3ncnc4sccc34)CC2)cc(OC)c1Br.
What is the InChIKey of (4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is PJABOPMLDNADAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O3S/c1-26-14-9-12(10-15(27-2)16(14)20)19(25)24-6-4-23(5-7-24)17-13-3-8-28-18(13)22-11-21-17/h3,8-11H,4-7H2,1-2H3.
What are the key properties of (4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
(4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 463.36 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 112813421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).